(1S,2S,5R,7S,8R,12R,14S)-14-[2-(benzenesulfonyl)ethyl]-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,3-dimethoxy-13,13-dimethyl-12-propan-2-yl-9,11-dioxatetracyclo[5.5.3.01,8.02,5]pentadecane-6,10-dione

C46H60O9SSi — CID 10876561

IUPAC(1S,2S,5R,7S,8R,12R,14S)-14-[2-(benzenesulfonyl)ethyl]-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,3-dimethoxy-13,13-dimethyl-12-propan-2-yl-9,11-dioxatetracyclo[5.5.3.01,8.02,5]pentadecane-6,10-dione
SMILESCOC1(OC)C[C@H]2C(=O)[C@]3(CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C[C@@H](CCS(=O)(=O)c4ccccc4)C(C)(C)[C@]4([C@@H](C(C)C)OC(=O)O[C@@H]34)[C@H]21
InChIInChI=1S/C46H60O9SSi/c1-31(2)39-46-37-36(30-45(37,51-8)52-9)38(47)44(40(46)55-41(48)54-39,29-32(43(46,6)7)25-28-56(49,50)33-19-13-10-14-20-33)26-27-53-57(42(3,4)5,34-21-15-11-16-22-34)35-23-17-12-18-24-35/h10-24,31-32,36-37,39-40H,25-30H2,1-9H3/t32-,36-,37-,39-,40+,44+,46+/m1/s1
InChIKeyBOIABXZUACEVQE-SPGANHBOSA-N
MW817.13 g/mol
LogP7.60
Rot. Bonds13

About (1S,2S,5R,7S,8R,12R,14S)-14-[2-(benzenesulfonyl)ethyl]-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,3-dimethoxy-13,13-dimethyl-12-propan-2-yl-9,11-dioxatetracyclo[5.5.3.01,8.02,5]pentadecane-6,10-dione

(1S,2S,5R,7S,8R,12R,14S)-14-[2-(benzenesulfonyl)ethyl]-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,3-dimethoxy-13,13-dimethyl-12-propan-2-yl-9,11-dioxatetracyclo[5.5.3.01,8.02,5]pentadecane-6,10-dione (PubChem CID 10876561) has the molecular formula C46H60O9SSi and a molecular weight of 817.13 g/mol. Its IUPAC name is (1S,2S,5R,7S,8R,12R,14S)-14-[2-(benzenesulfonyl)ethyl]-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,3-dimethoxy-13,13-dimethyl-12-propan-2-yl-9,11-dioxatetracyclo[5.5.3.01,8.02,5]pentadecane-6,10-dione.

Molecular Properties

Compound Name(1S,2S,5R,7S,8R,12R,14S)-14-[2-(benzenesulfonyl)ethyl]-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,3-dimethoxy-13,13-dimethyl-12-propan-2-yl-9,11-dioxatetracyclo[5.5.3.01,8.02,5]pentadecane-6,10-dione
PubChem CID10876561
Molecular FormulaC46H60O9SSi
Molecular Weight817.13 g/mol
Exact Mass816.37
IUPAC Name(1S,2S,5R,7S,8R,12R,14S)-14-[2-(benzenesulfonyl)ethyl]-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,3-dimethoxy-13,13-dimethyl-12-propan-2-yl-9,11-dioxatetracyclo[5.5.3.01,8.02,5]pentadecane-6,10-dione
SMILESCOC1(OC)C[C@H]2C(=O)[C@]3(CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C[C@@H](CCS(=O)(=O)c4ccccc4)C(C)(C)[C@]4([C@@H](C(C)C)OC(=O)O[C@@H]34)[C@H]21
InChIInChI=1S/C46H60O9SSi/c1-31(2)39-46-37-36(30-45(37,51-8)52-9)38(47)44(40(46)55-41(48)54-39,29-32(43(46,6)7)25-28-56(49,50)33-19-13-10-14-20-33)26-27-53-57(42(3,4)5,34-21-15-11-16-22-34)35-23-17-12-18-24-35/h10-24,31-32,36-37,39-40H,25-30H2,1-9H3/t32-,36-,37-,39-,40+,44+,46+/m1/s1
InChIKeyBOIABXZUACEVQE-SPGANHBOSA-N
XLogP7.60
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.13
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1S,2S,5R,7S,8R,12R,14S)-14-[2-(benzenesulfonyl)ethyl]-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,3-dimethoxy-13,13-dimethyl-12-propan-2-yl-9,11-dioxatetracyclo[5.5.3.01,8.02,5]pentadecane-6,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,7S,8R,12R,14S)-14-[2-(benzenesulfonyl)ethyl]-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,3-dimethoxy-13,13-dimethyl-12-propan-2-yl-9,11-dioxatetracyclo[5.5.3.01,8.02,5]pentadecane-6,10-dione?
The IUPAC name of (1S,2S,5R,7S,8R,12R,14S)-14-[2-(benzenesulfonyl)ethyl]-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,3-dimethoxy-13,13-dimethyl-12-propan-2-yl-9,11-dioxatetracyclo[5.5.3.01,8.02,5]pentadecane-6,10-dione (CID 10876561) is (1S,2S,5R,7S,8R,12R,14S)-14-[2-(benzenesulfonyl)ethyl]-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,3-dimethoxy-13,13-dimethyl-12-propan-2-yl-9,11-dioxatetracyclo[5.5.3.01,8.02,5]pentadecane-6,10-dione.
What is the SMILES notation for (1S,2S,5R,7S,8R,12R,14S)-14-[2-(benzenesulfonyl)ethyl]-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,3-dimethoxy-13,13-dimethyl-12-propan-2-yl-9,11-dioxatetracyclo[5.5.3.01,8.02,5]pentadecane-6,10-dione?
The canonical SMILES for (1S,2S,5R,7S,8R,12R,14S)-14-[2-(benzenesulfonyl)ethyl]-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,3-dimethoxy-13,13-dimethyl-12-propan-2-yl-9,11-dioxatetracyclo[5.5.3.01,8.02,5]pentadecane-6,10-dione is COC1(OC)C[C@H]2C(=O)[C@]3(CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C[C@@H](CCS(=O)(=O)c4ccccc4)C(C)(C)[C@]4([C@@H](C(C)C)OC(=O)O[C@@H]34)[C@H]21.
What is the InChIKey of (1S,2S,5R,7S,8R,12R,14S)-14-[2-(benzenesulfonyl)ethyl]-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,3-dimethoxy-13,13-dimethyl-12-propan-2-yl-9,11-dioxatetracyclo[5.5.3.01,8.02,5]pentadecane-6,10-dione?
The InChIKey is BOIABXZUACEVQE-SPGANHBOSA-N. The full InChI is InChI=1S/C46H60O9SSi/c1-31(2)39-46-37-36(30-45(37,51-8)52-9)38(47)44(40(46)55-41(48)54-39,29-32(43(46,6)7)25-28-56(49,50)33-19-13-10-14-20-33)26-27-53-57(42(3,4)5,34-21-15-11-16-22-34)35-23-17-12-18-24-35/h10-24,31-32,36-37,39-40H,25-30H2,1-9H3/t32-,36-,37-,39-,40+,44+,46+/m1/s1.
What are the key properties of (1S,2S,5R,7S,8R,12R,14S)-14-[2-(benzenesulfonyl)ethyl]-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,3-dimethoxy-13,13-dimethyl-12-propan-2-yl-9,11-dioxatetracyclo[5.5.3.01,8.02,5]pentadecane-6,10-dione?
(1S,2S,5R,7S,8R,12R,14S)-14-[2-(benzenesulfonyl)ethyl]-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,3-dimethoxy-13,13-dimethyl-12-propan-2-yl-9,11-dioxatetracyclo[5.5.3.01,8.02,5]pentadecane-6,10-dione has a molecular weight of 817.13 g/mol, XLogP of 7.60, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,7S,8R,12R,14S)-14-[2-(benzenesulfonyl)ethyl]-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,3-dimethoxy-13,13-dimethyl-12-propan-2-yl-9,11-dioxatetracyclo[5.5.3.01,8.02,5]pentadecane-6,10-dione is sourced from PubChem (CID 10876561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).