[(4aS,5R,8S,9Z,10aR)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-4a,5,6,8-tetrahydrobenzo[8]annulen-3-yl] methyl carbonate

C29H42O6SSi — CID 10721306

IUPAC[(4aS,5R,8S,9Z,10aR)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-4a,5,6,8-tetrahydrobenzo[8]annulen-3-yl] methyl carbonate
SMILESCOC(=O)OC1=C[C@@H]2[C@H](S(=O)(=O)c3ccccc3)CC(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)/C=C\[C@]2(C)C=C1
InChIInChI=1S/C29H42O6SSi/c1-27(2,3)37(8,9)35-25-16-18-29(6)17-15-21(34-26(30)33-7)19-23(29)24(20-28(25,4)5)36(31,32)22-13-11-10-12-14-22/h10-19,23-25H,20H2,1-9H3/b18-16-/t23-,24-,25+,29+/m1/s1
InChIKeyRPEKYUVGKVVLCZ-SZSWMCQRSA-N
MW546.80 g/mol
LogP7.06
Rot. Bonds5

About [(4aS,5R,8S,9Z,10aR)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-4a,5,6,8-tetrahydrobenzo[8]annulen-3-yl] methyl carbonate

[(4aS,5R,8S,9Z,10aR)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-4a,5,6,8-tetrahydrobenzo[8]annulen-3-yl] methyl carbonate (PubChem CID 10721306) has the molecular formula C29H42O6SSi and a molecular weight of 546.80 g/mol. Its IUPAC name is [(4aS,5R,8S,9Z,10aR)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-4a,5,6,8-tetrahydrobenzo[8]annulen-3-yl] methyl carbonate.

Molecular Properties

Compound Name[(4aS,5R,8S,9Z,10aR)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-4a,5,6,8-tetrahydrobenzo[8]annulen-3-yl] methyl carbonate
PubChem CID10721306
Molecular FormulaC29H42O6SSi
Molecular Weight546.80 g/mol
Exact Mass546.25
IUPAC Name[(4aS,5R,8S,9Z,10aR)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-4a,5,6,8-tetrahydrobenzo[8]annulen-3-yl] methyl carbonate
SMILESCOC(=O)OC1=C[C@@H]2[C@H](S(=O)(=O)c3ccccc3)CC(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)/C=C\[C@]2(C)C=C1
InChIInChI=1S/C29H42O6SSi/c1-27(2,3)37(8,9)35-25-16-18-29(6)17-15-21(34-26(30)33-7)19-23(29)24(20-28(25,4)5)36(31,32)22-13-11-10-12-14-22/h10-19,23-25H,20H2,1-9H3/b18-16-/t23-,24-,25+,29+/m1/s1
InChIKeyRPEKYUVGKVVLCZ-SZSWMCQRSA-N
XLogP7.06
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.80
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(4'aS,5'R,8'S,9'Z,10'aS)-5'-(benzenesulfonyl)-7',7',10'a-trimethylspiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8-hexahydro-1H-benzo[8]annulene]-8'-yl]oxy-tert-butyl-dimethylsilane
CID 10602409
(3R,4aS,5R,8S,9Z,10aS)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-3,4,4a,5,6,8-hexahydrobenzo[8]annulen-3-ol
CID 10814952
trimethyl(2-((((3E,7E,10R,11S,12R)-4,8,11,12-tetramethyl-15-methylene-10-(phenylsulfonyl)bicyclo[9.3.1]pentadeca-1(14),3,7-trien-2-yl)oxy)methoxy)ethyl)silane
CID 133083315
(9E,13E)-8-((4R,5S)-4,5-dimethyl-6-methylene-5-((phenylsulfonyl)methyl)cyclohex-1-en-1-yl)-2,2,10,14,17,17,18,18-octamethyl-5,7,16-trioxa-2,17-disilanonadeca-9,13-diene
CID 133083318
[(E)-9-(benzenesulfonyl)-8-(methoxymethoxy)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)non-2-enyl] acetate
CID 134887452
[3-[1-(Benzenesulfonyl)-3,3,3-trimethoxypropyl]cyclohexen-1-yl]oxy-trimethylsilane
CID 135050285
2-[[(2E,6E)-1-[(4R,5S)-5-(benzenesulfonylmethyl)-4,5-dimethyl-6-methylidenecyclohexen-1-yl]-8-bromo-3,7-dimethylocta-2,6-dienoxy]methoxy]ethyl-trimethylsilane
CID 155934913
[(1S,2S,5R)-3-(benzenesulfonyl)-5-methoxy-2-propan-2-ylcyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane
CID 90821783
[(1R,2R,3Z)-3-[2-(benzenesulfonyl)ethylidene]-2-(1-ethoxyethoxy)-1-methylcyclohexyl]methoxy-tert-butyl-dimethylsilane
CID 10051540
lithium [(1R,2R,3Z)-3-[2-(benzenesulfonyl)ethylidene]-2-(1-ethoxyethoxy)-1-methylcyclohexyl]methoxy-tert-butyl-dimethylsilane
CID 10413737
[(4aS,5R,8S,9Z,10aR)-5-(benzenesulfonyl)-3-(methoxymethoxy)-7,7,10a-trimethyl-4a,5,6,8-tetrahydrobenzo[8]annulen-8-yl]oxy-tert-butyl-dimethylsilane
CID 10530313
[(4'aS,5'S,8'S,9'Z,10'aS)-5'-(benzenesulfonyl)-7',7',10'a-trimethylspiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8-hexahydro-1H-benzo[8]annulene]-8'-yl]oxy-tert-butyl-dimethylsilane
CID 10602410

Frequently Asked Questions

What is the IUPAC name of [(4aS,5R,8S,9Z,10aR)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-4a,5,6,8-tetrahydrobenzo[8]annulen-3-yl] methyl carbonate?
The IUPAC name of [(4aS,5R,8S,9Z,10aR)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-4a,5,6,8-tetrahydrobenzo[8]annulen-3-yl] methyl carbonate (CID 10721306) is [(4aS,5R,8S,9Z,10aR)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-4a,5,6,8-tetrahydrobenzo[8]annulen-3-yl] methyl carbonate.
What is the SMILES notation for [(4aS,5R,8S,9Z,10aR)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-4a,5,6,8-tetrahydrobenzo[8]annulen-3-yl] methyl carbonate?
The canonical SMILES for [(4aS,5R,8S,9Z,10aR)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-4a,5,6,8-tetrahydrobenzo[8]annulen-3-yl] methyl carbonate is COC(=O)OC1=C[C@@H]2[C@H](S(=O)(=O)c3ccccc3)CC(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)/C=C\[C@]2(C)C=C1.
What is the InChIKey of [(4aS,5R,8S,9Z,10aR)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-4a,5,6,8-tetrahydrobenzo[8]annulen-3-yl] methyl carbonate?
The InChIKey is RPEKYUVGKVVLCZ-SZSWMCQRSA-N. The full InChI is InChI=1S/C29H42O6SSi/c1-27(2,3)37(8,9)35-25-16-18-29(6)17-15-21(34-26(30)33-7)19-23(29)24(20-28(25,4)5)36(31,32)22-13-11-10-12-14-22/h10-19,23-25H,20H2,1-9H3/b18-16-/t23-,24-,25+,29+/m1/s1.
What are the key properties of [(4aS,5R,8S,9Z,10aR)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-4a,5,6,8-tetrahydrobenzo[8]annulen-3-yl] methyl carbonate?
[(4aS,5R,8S,9Z,10aR)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-4a,5,6,8-tetrahydrobenzo[8]annulen-3-yl] methyl carbonate has a molecular weight of 546.80 g/mol, XLogP of 7.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,5R,8S,9Z,10aR)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-4a,5,6,8-tetrahydrobenzo[8]annulen-3-yl] methyl carbonate is sourced from PubChem (CID 10721306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).