(4aS,5S,6R,8aS,9S)-6-(benzenesulfinyl)-5-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-5,6,8a,9-tetrahydrobenzo[f][1,2]benzoxazol-4-one;(4aS,5S,6R,8aS,9S)-5-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-6-phenylsulfanyl-5,6,8a,9-tetrahydrobenzo[f][1,2]benzoxazol-4-one;7,7-dichloro-11,11-dimethyl-5-oxa-3λ6-thia-4-azatetracyclo[6.2.1.01,6.04,6]undecane 3,3-dioxide;methane

C75H97Cl2N5O14S3Si2 — CID 161231934

IUPAC(4aS,5S,6R,8aS,9S)-6-(benzenesulfinyl)-5-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-5,6,8a,9-tetrahydrobenzo[f][1,2]benzoxazol-4-one;(4aS,5S,6R,8aS,9S)-5-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-6-phenylsulfanyl-5,6,8a,9-tetrahydrobenzo[f][1,2]benzoxazol-4-one;7,7-dichloro-11,11-dimethyl-5-oxa-3λ6-thia-4-azatetracyclo[6.2.1.01,6.04,6]undecane 3,3-dioxide;methane
SMILESC.CC1(C)C2CCC13CS(=O)(=O)N1OC13C2(Cl)Cl.CN(C)[C@@H]1c2onc(OCc3ccccc3)c2C(=O)[C@@]2(O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](S(=O)c3ccccc3)C=C[C@@H]12.CN(C)[C@@H]1c2onc(OCc3ccccc3)c2C(=O)[C@@]2(O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](Sc3ccccc3)C=C[C@@H]12
InChIInChI=1S/C32H40N2O6SSi.C32H40N2O5SSi.C10H13Cl2NO3S.CH4/c1-31(2,3)42(6,7)40-29-24(41(37)22-16-12-9-13-17-22)19-18-23-26(34(4)5)27-25(28(35)32(23,29)36)30(33-39-27)38-20-21-14-10-8-11-15-21;1-31(2,3)41(6,7)39-29-24(40-22-16-12-9-13-17-22)19-18-23-26(34(4)5)27-25(28(35)32(23,29)36)30(33-38-27)37-20-21-14-10-8-11-15-21;1-7(2)6-3-4-8(7)5-17(14,15)13-10(8,16-13)9(6,11)12;/h8-19,23-24,26,29,36H,20H2,1-7H3;8-19,23-24,26,29,36H,20H2,1-7H3;6H,3-5H2,1-2H3;1H4/t23-,24+,26-,29+,32+,41?;23-,24+,26-,29+,32+;;/m00../s1
InChIKeyUYWDJWGZQBFBHU-UXSOKGEBSA-N
MW1515.90 g/mol
LogP14.58
Rot. Bonds16

About (4aS,5S,6R,8aS,9S)-6-(benzenesulfinyl)-5-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-5,6,8a,9-tetrahydrobenzo[f][1,2]benzoxazol-4-one;(4aS,5S,6R,8aS,9S)-5-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-6-phenylsulfanyl-5,6,8a,9-tetrahydrobenzo[f][1,2]benzoxazol-4-one;7,7-dichloro-11,11-dimethyl-5-oxa-3λ6-thia-4-azatetracyclo[6.2.1.01,6.04,6]undecane 3,3-dioxide;methane

(4aS,5S,6R,8aS,9S)-6-(benzenesulfinyl)-5-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-5,6,8a,9-tetrahydrobenzo[f][1,2]benzoxazol-4-one;(4aS,5S,6R,8aS,9S)-5-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-6-phenylsulfanyl-5,6,8a,9-tetrahydrobenzo[f][1,2]benzoxazol-4-one;7,7-dichloro-11,11-dimethyl-5-oxa-3λ6-thia-4-azatetracyclo[6.2.1.01,6.04,6]undecane 3,3-dioxide;methane (PubChem CID 161231934) has the molecular formula C75H97Cl2N5O14S3Si2 and a molecular weight of 1515.90 g/mol. Its IUPAC name is (4aS,5S,6R,8aS,9S)-6-(benzenesulfinyl)-5-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-5,6,8a,9-tetrahydrobenzo[f][1,2]benzoxazol-4-one;(4aS,5S,6R,8aS,9S)-5-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-6-phenylsulfanyl-5,6,8a,9-tetrahydrobenzo[f][1,2]benzoxazol-4-one;7,7-dichloro-11,11-dimethyl-5-oxa-3λ6-thia-4-azatetracyclo[6.2.1.01,6.04,6]undecane 3,3-dioxide;methane.

Molecular Properties

Compound Name(4aS,5S,6R,8aS,9S)-6-(benzenesulfinyl)-5-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-5,6,8a,9-tetrahydrobenzo[f][1,2]benzoxazol-4-one;(4aS,5S,6R,8aS,9S)-5-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-6-phenylsulfanyl-5,6,8a,9-tetrahydrobenzo[f][1,2]benzoxazol-4-one;7,7-dichloro-11,11-dimethyl-5-oxa-3λ6-thia-4-azatetracyclo[6.2.1.01,6.04,6]undecane 3,3-dioxide;methane
PubChem CID161231934
Molecular FormulaC75H97Cl2N5O14S3Si2
Molecular Weight1515.90 g/mol
Exact Mass1513.51
IUPAC Name(4aS,5S,6R,8aS,9S)-6-(benzenesulfinyl)-5-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-5,6,8a,9-tetrahydrobenzo[f][1,2]benzoxazol-4-one;(4aS,5S,6R,8aS,9S)-5-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-6-phenylsulfanyl-5,6,8a,9-tetrahydrobenzo[f][1,2]benzoxazol-4-one;7,7-dichloro-11,11-dimethyl-5-oxa-3λ6-thia-4-azatetracyclo[6.2.1.01,6.04,6]undecane 3,3-dioxide;methane
SMILESC.CC1(C)C2CCC13CS(=O)(=O)N1OC13C2(Cl)Cl.CN(C)[C@@H]1c2onc(OCc3ccccc3)c2C(=O)[C@@]2(O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](S(=O)c3ccccc3)C=C[C@@H]12.CN(C)[C@@H]1c2onc(OCc3ccccc3)c2C(=O)[C@@]2(O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](Sc3ccccc3)C=C[C@@H]12
InChIInChI=1S/C32H40N2O6SSi.C32H40N2O5SSi.C10H13Cl2NO3S.CH4/c1-31(2,3)42(6,7)40-29-24(41(37)22-16-12-9-13-17-22)19-18-23-26(34(4)5)27-25(28(35)32(23,29)36)30(33-39-27)38-20-21-14-10-8-11-15-21;1-31(2,3)41(6,7)39-29-24(40-22-16-12-9-13-17-22)19-18-23-26(34(4)5)27-25(28(35)32(23,29)36)30(33-38-27)37-20-21-14-10-8-11-15-21;1-7(2)6-3-4-8(7)5-17(14,15)13-10(8,16-13)9(6,11)12;/h8-19,23-24,26,29,36H,20H2,1-7H3;8-19,23-24,26,29,36H,20H2,1-7H3;6H,3-5H2,1-2H3;1H4/t23-,24+,26-,29+,32+,41?;23-,24+,26-,29+,32+;;/m00../s1
InChIKeyUYWDJWGZQBFBHU-UXSOKGEBSA-N
XLogP14.58
TPSA236.81 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001515.90
LogP ≤ 514.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (4aS,5S,6R,8aS,9S)-6-(benzenesulfinyl)-5-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-5,6,8a,9-tetrahydrobenzo[f][1,2]benzoxazol-4-one;(4aS,5S,6R,8aS,9S)-5-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-6-phenylsulfanyl-5,6,8a,9-tetrahydrobenzo[f][1,2]benzoxazol-4-one;7,7-dichloro-11,11-dimethyl-5-oxa-3λ6-thia-4-azatetracyclo[6.2.1.01,6.04,6]undecane 3,3-dioxide;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,5S,6R,8aS,9S)-6-(benzenesulfinyl)-5-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-5,6,8a,9-tetrahydrobenzo[f][1,2]benzoxazol-4-one;(4aS,5S,6R,8aS,9S)-5-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-6-phenylsulfanyl-5,6,8a,9-tetrahydrobenzo[f][1,2]benzoxazol-4-one;7,7-dichloro-11,11-dimethyl-5-oxa-3λ6-thia-4-azatetracyclo[6.2.1.01,6.04,6]undecane 3,3-dioxide;methane?
The IUPAC name of (4aS,5S,6R,8aS,9S)-6-(benzenesulfinyl)-5-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-5,6,8a,9-tetrahydrobenzo[f][1,2]benzoxazol-4-one;(4aS,5S,6R,8aS,9S)-5-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-6-phenylsulfanyl-5,6,8a,9-tetrahydrobenzo[f][1,2]benzoxazol-4-one;7,7-dichloro-11,11-dimethyl-5-oxa-3λ6-thia-4-azatetracyclo[6.2.1.01,6.04,6]undecane 3,3-dioxide;methane (CID 161231934) is (4aS,5S,6R,8aS,9S)-6-(benzenesulfinyl)-5-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-5,6,8a,9-tetrahydrobenzo[f][1,2]benzoxazol-4-one;(4aS,5S,6R,8aS,9S)-5-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-6-phenylsulfanyl-5,6,8a,9-tetrahydrobenzo[f][1,2]benzoxazol-4-one;7,7-dichloro-11,11-dimethyl-5-oxa-3λ6-thia-4-azatetracyclo[6.2.1.01,6.04,6]undecane 3,3-dioxide;methane.
What is the SMILES notation for (4aS,5S,6R,8aS,9S)-6-(benzenesulfinyl)-5-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-5,6,8a,9-tetrahydrobenzo[f][1,2]benzoxazol-4-one;(4aS,5S,6R,8aS,9S)-5-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-6-phenylsulfanyl-5,6,8a,9-tetrahydrobenzo[f][1,2]benzoxazol-4-one;7,7-dichloro-11,11-dimethyl-5-oxa-3λ6-thia-4-azatetracyclo[6.2.1.01,6.04,6]undecane 3,3-dioxide;methane?
The canonical SMILES for (4aS,5S,6R,8aS,9S)-6-(benzenesulfinyl)-5-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-5,6,8a,9-tetrahydrobenzo[f][1,2]benzoxazol-4-one;(4aS,5S,6R,8aS,9S)-5-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-6-phenylsulfanyl-5,6,8a,9-tetrahydrobenzo[f][1,2]benzoxazol-4-one;7,7-dichloro-11,11-dimethyl-5-oxa-3λ6-thia-4-azatetracyclo[6.2.1.01,6.04,6]undecane 3,3-dioxide;methane is C.CC1(C)C2CCC13CS(=O)(=O)N1OC13C2(Cl)Cl.CN(C)[C@@H]1c2onc(OCc3ccccc3)c2C(=O)[C@@]2(O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](S(=O)c3ccccc3)C=C[C@@H]12.CN(C)[C@@H]1c2onc(OCc3ccccc3)c2C(=O)[C@@]2(O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](Sc3ccccc3)C=C[C@@H]12.
What is the InChIKey of (4aS,5S,6R,8aS,9S)-6-(benzenesulfinyl)-5-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-5,6,8a,9-tetrahydrobenzo[f][1,2]benzoxazol-4-one;(4aS,5S,6R,8aS,9S)-5-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-6-phenylsulfanyl-5,6,8a,9-tetrahydrobenzo[f][1,2]benzoxazol-4-one;7,7-dichloro-11,11-dimethyl-5-oxa-3λ6-thia-4-azatetracyclo[6.2.1.01,6.04,6]undecane 3,3-dioxide;methane?
The InChIKey is UYWDJWGZQBFBHU-UXSOKGEBSA-N. The full InChI is InChI=1S/C32H40N2O6SSi.C32H40N2O5SSi.C10H13Cl2NO3S.CH4/c1-31(2,3)42(6,7)40-29-24(41(37)22-16-12-9-13-17-22)19-18-23-26(34(4)5)27-25(28(35)32(23,29)36)30(33-39-27)38-20-21-14-10-8-11-15-21;1-31(2,3)41(6,7)39-29-24(40-22-16-12-9-13-17-22)19-18-23-26(34(4)5)27-25(28(35)32(23,29)36)30(33-38-27)37-20-21-14-10-8-11-15-21;1-7(2)6-3-4-8(7)5-17(14,15)13-10(8,16-13)9(6,11)12;/h8-19,23-24,26,29,36H,20H2,1-7H3;8-19,23-24,26,29,36H,20H2,1-7H3;6H,3-5H2,1-2H3;1H4/t23-,24+,26-,29+,32+,41?;23-,24+,26-,29+,32+;;/m00../s1.
What are the key properties of (4aS,5S,6R,8aS,9S)-6-(benzenesulfinyl)-5-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-5,6,8a,9-tetrahydrobenzo[f][1,2]benzoxazol-4-one;(4aS,5S,6R,8aS,9S)-5-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-6-phenylsulfanyl-5,6,8a,9-tetrahydrobenzo[f][1,2]benzoxazol-4-one;7,7-dichloro-11,11-dimethyl-5-oxa-3λ6-thia-4-azatetracyclo[6.2.1.01,6.04,6]undecane 3,3-dioxide;methane?
(4aS,5S,6R,8aS,9S)-6-(benzenesulfinyl)-5-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-5,6,8a,9-tetrahydrobenzo[f][1,2]benzoxazol-4-one;(4aS,5S,6R,8aS,9S)-5-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-6-phenylsulfanyl-5,6,8a,9-tetrahydrobenzo[f][1,2]benzoxazol-4-one;7,7-dichloro-11,11-dimethyl-5-oxa-3λ6-thia-4-azatetracyclo[6.2.1.01,6.04,6]undecane 3,3-dioxide;methane has a molecular weight of 1515.90 g/mol, XLogP of 14.58, 16 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S,6R,8aS,9S)-6-(benzenesulfinyl)-5-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-5,6,8a,9-tetrahydrobenzo[f][1,2]benzoxazol-4-one;(4aS,5S,6R,8aS,9S)-5-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-6-phenylsulfanyl-5,6,8a,9-tetrahydrobenzo[f][1,2]benzoxazol-4-one;7,7-dichloro-11,11-dimethyl-5-oxa-3λ6-thia-4-azatetracyclo[6.2.1.01,6.04,6]undecane 3,3-dioxide;methane is sourced from PubChem (CID 161231934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).