benzyl (1R,3R,8R,9S,10R,15S)-6,6-ditert-butyl-9-hydroxy-13-oxo-2,5,7,18-tetraoxa-11-thia-14-aza-6-silatetracyclo[8.8.0.03,8.012,17]octadec-12(17)-ene-15-carboxylate

C27H37NO8SSi — CID 102418461

IUPACbenzyl (1R,3R,8R,9S,10R,15S)-6,6-ditert-butyl-9-hydroxy-13-oxo-2,5,7,18-tetraoxa-11-thia-14-aza-6-silatetracyclo[8.8.0.03,8.012,17]octadec-12(17)-ene-15-carboxylate
SMILESCC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2O[C@@H]3OC4=C(S[C@@H]3[C@@H](O)[C@H]2O1)C(=O)N[C@H](C(=O)OCc1ccccc1)C4
InChIInChI=1S/C27H37NO8SSi/c1-26(2,3)38(27(4,5)6)33-14-18-20(36-38)19(29)22-25(35-18)34-17-12-16(28-23(30)21(17)37-22)24(31)32-13-15-10-8-7-9-11-15/h7-11,16,18-20,22,25,29H,12-14H2,1-6H3,(H,28,30)/t16-,18+,19-,20-,22+,25-/m0/s1
InChIKeyRQQHAYXQIZLRLK-BBYCCVEGSA-N
MW563.75 g/mol
LogP3.51
Rot. Bonds3

About benzyl (1R,3R,8R,9S,10R,15S)-6,6-ditert-butyl-9-hydroxy-13-oxo-2,5,7,18-tetraoxa-11-thia-14-aza-6-silatetracyclo[8.8.0.03,8.012,17]octadec-12(17)-ene-15-carboxylate

benzyl (1R,3R,8R,9S,10R,15S)-6,6-ditert-butyl-9-hydroxy-13-oxo-2,5,7,18-tetraoxa-11-thia-14-aza-6-silatetracyclo[8.8.0.03,8.012,17]octadec-12(17)-ene-15-carboxylate (PubChem CID 102418461) has the molecular formula C27H37NO8SSi and a molecular weight of 563.75 g/mol. Its IUPAC name is benzyl (1R,3R,8R,9S,10R,15S)-6,6-ditert-butyl-9-hydroxy-13-oxo-2,5,7,18-tetraoxa-11-thia-14-aza-6-silatetracyclo[8.8.0.03,8.012,17]octadec-12(17)-ene-15-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,3R,8R,9S,10R,15S)-6,6-ditert-butyl-9-hydroxy-13-oxo-2,5,7,18-tetraoxa-11-thia-14-aza-6-silatetracyclo[8.8.0.03,8.012,17]octadec-12(17)-ene-15-carboxylate
PubChem CID102418461
Molecular FormulaC27H37NO8SSi
Molecular Weight563.75 g/mol
Exact Mass563.20
IUPAC Namebenzyl (1R,3R,8R,9S,10R,15S)-6,6-ditert-butyl-9-hydroxy-13-oxo-2,5,7,18-tetraoxa-11-thia-14-aza-6-silatetracyclo[8.8.0.03,8.012,17]octadec-12(17)-ene-15-carboxylate
SMILESCC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2O[C@@H]3OC4=C(S[C@@H]3[C@@H](O)[C@H]2O1)C(=O)N[C@H](C(=O)OCc1ccccc1)C4
InChIInChI=1S/C27H37NO8SSi/c1-26(2,3)38(27(4,5)6)33-14-18-20(36-38)19(29)22-25(35-18)34-17-12-16(28-23(30)21(17)37-22)24(31)32-13-15-10-8-7-9-11-15/h7-11,16,18-20,22,25,29H,12-14H2,1-6H3,(H,28,30)/t16-,18+,19-,20-,22+,25-/m0/s1
InChIKeyRQQHAYXQIZLRLK-BBYCCVEGSA-N
XLogP3.51
TPSA112.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.75
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze benzyl (1R,3R,8R,9S,10R,15S)-6,6-ditert-butyl-9-hydroxy-13-oxo-2,5,7,18-tetraoxa-11-thia-14-aza-6-silatetracyclo[8.8.0.03,8.012,17]octadec-12(17)-ene-15-carboxylate with MolForge

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Related Compounds

ethyl (1R,3S,5S,6R,7S)-9,9-ditert-butyl-6-phenylmethoxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate
CID 11397088
benzyl (4S)-2-oxo-1,3-oxazinane-4-carboxylate
CID 59668959
1-[(4aR,6R,7R,7aR)-2,2-ditert-butyl-7-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-3-benzoylpyrimidine-2,4-dione
CID 13009885
2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[(6aS,8S,9R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]oxy]pyrrolidine-1,2-dicarboxylate
CID 71814517
[(4aR,8R,8aR)-2,2-ditert-butyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-[(1S,2S,4R,5R)-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]methanone
CID 134882796
(1S,2R,6S,7R,9R)-12,12-ditert-butyl-7-phenoxy-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one
CID 11774482
benzyl (2S)-4-methyl-5-oxopyrrolidine-2-carboxylate
CID 176974186
benzyl (4R)-1-methyl-2-oxoimidazolidine-4-carboxylate
CID 50999035
benzyl 2-[(E)-2-phenylethenyl]-4,5,6,7-tetrahydro-1,3-benzoxazole-6-carboxylate
CID 146250671
4-O-benzyl 3-O-tert-butyl (4S)-6-oxo-1,3-oxazinane-3,4-dicarboxylate
CID 10568792
2-O-benzyl 3-O-tert-butyl (2S,5R)-6-oxa-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 118241547
[(4aR,8R,8aR)-2,2-ditert-butyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-[(1S,4R,5R)-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]oct-2-en-2-yl]methanone
CID 134882795

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,3R,8R,9S,10R,15S)-6,6-ditert-butyl-9-hydroxy-13-oxo-2,5,7,18-tetraoxa-11-thia-14-aza-6-silatetracyclo[8.8.0.03,8.012,17]octadec-12(17)-ene-15-carboxylate?
The IUPAC name of benzyl (1R,3R,8R,9S,10R,15S)-6,6-ditert-butyl-9-hydroxy-13-oxo-2,5,7,18-tetraoxa-11-thia-14-aza-6-silatetracyclo[8.8.0.03,8.012,17]octadec-12(17)-ene-15-carboxylate (CID 102418461) is benzyl (1R,3R,8R,9S,10R,15S)-6,6-ditert-butyl-9-hydroxy-13-oxo-2,5,7,18-tetraoxa-11-thia-14-aza-6-silatetracyclo[8.8.0.03,8.012,17]octadec-12(17)-ene-15-carboxylate.
What is the SMILES notation for benzyl (1R,3R,8R,9S,10R,15S)-6,6-ditert-butyl-9-hydroxy-13-oxo-2,5,7,18-tetraoxa-11-thia-14-aza-6-silatetracyclo[8.8.0.03,8.012,17]octadec-12(17)-ene-15-carboxylate?
The canonical SMILES for benzyl (1R,3R,8R,9S,10R,15S)-6,6-ditert-butyl-9-hydroxy-13-oxo-2,5,7,18-tetraoxa-11-thia-14-aza-6-silatetracyclo[8.8.0.03,8.012,17]octadec-12(17)-ene-15-carboxylate is CC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2O[C@@H]3OC4=C(S[C@@H]3[C@@H](O)[C@H]2O1)C(=O)N[C@H](C(=O)OCc1ccccc1)C4.
What is the InChIKey of benzyl (1R,3R,8R,9S,10R,15S)-6,6-ditert-butyl-9-hydroxy-13-oxo-2,5,7,18-tetraoxa-11-thia-14-aza-6-silatetracyclo[8.8.0.03,8.012,17]octadec-12(17)-ene-15-carboxylate?
The InChIKey is RQQHAYXQIZLRLK-BBYCCVEGSA-N. The full InChI is InChI=1S/C27H37NO8SSi/c1-26(2,3)38(27(4,5)6)33-14-18-20(36-38)19(29)22-25(35-18)34-17-12-16(28-23(30)21(17)37-22)24(31)32-13-15-10-8-7-9-11-15/h7-11,16,18-20,22,25,29H,12-14H2,1-6H3,(H,28,30)/t16-,18+,19-,20-,22+,25-/m0/s1.
What are the key properties of benzyl (1R,3R,8R,9S,10R,15S)-6,6-ditert-butyl-9-hydroxy-13-oxo-2,5,7,18-tetraoxa-11-thia-14-aza-6-silatetracyclo[8.8.0.03,8.012,17]octadec-12(17)-ene-15-carboxylate?
benzyl (1R,3R,8R,9S,10R,15S)-6,6-ditert-butyl-9-hydroxy-13-oxo-2,5,7,18-tetraoxa-11-thia-14-aza-6-silatetracyclo[8.8.0.03,8.012,17]octadec-12(17)-ene-15-carboxylate has a molecular weight of 563.75 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,3R,8R,9S,10R,15S)-6,6-ditert-butyl-9-hydroxy-13-oxo-2,5,7,18-tetraoxa-11-thia-14-aza-6-silatetracyclo[8.8.0.03,8.012,17]octadec-12(17)-ene-15-carboxylate is sourced from PubChem (CID 102418461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).