(4S,4aR,5S,8R,10aS)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethyl)-7,7,10a-trimethyl-4a,5,6,8-tetrahydro-4H-benzo[8]annulen-3-one

C29H44O5SSi — CID 177483427

IUPAC(4S,4aR,5S,8R,10aS)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethyl)-7,7,10a-trimethyl-4a,5,6,8-tetrahydro-4H-benzo[8]annulen-3-one
SMILESCOC[C@H]1C(=O)C=C[C@]2(C)C=C[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C[C@H](S(=O)(=O)c3ccccc3)[C@H]12
InChIInChI=1S/C29H44O5SSi/c1-27(2,3)36(8,9)34-25-16-18-29(6)17-15-23(30)22(20-33-7)26(29)24(19-28(25,4)5)35(31,32)21-13-11-10-12-14-21/h10-18,22,24-26H,19-20H2,1-9H3/t22-,24-,25+,26-,29+/m0/s1
InChIKeyMOVWXYLWWMSLDO-DIQJCLFTSA-N
MW532.82 g/mol
LogP6.23
Rot. Bonds6

About (4S,4aR,5S,8R,10aS)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethyl)-7,7,10a-trimethyl-4a,5,6,8-tetrahydro-4H-benzo[8]annulen-3-one

(4S,4aR,5S,8R,10aS)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethyl)-7,7,10a-trimethyl-4a,5,6,8-tetrahydro-4H-benzo[8]annulen-3-one (PubChem CID 177483427) has the molecular formula C29H44O5SSi and a molecular weight of 532.82 g/mol. Its IUPAC name is (4S,4aR,5S,8R,10aS)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethyl)-7,7,10a-trimethyl-4a,5,6,8-tetrahydro-4H-benzo[8]annulen-3-one.

Molecular Properties

Compound Name(4S,4aR,5S,8R,10aS)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethyl)-7,7,10a-trimethyl-4a,5,6,8-tetrahydro-4H-benzo[8]annulen-3-one
PubChem CID177483427
Molecular FormulaC29H44O5SSi
Molecular Weight532.82 g/mol
Exact Mass532.27
IUPAC Name(4S,4aR,5S,8R,10aS)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethyl)-7,7,10a-trimethyl-4a,5,6,8-tetrahydro-4H-benzo[8]annulen-3-one
SMILESCOC[C@H]1C(=O)C=C[C@]2(C)C=C[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C[C@H](S(=O)(=O)c3ccccc3)[C@H]12
InChIInChI=1S/C29H44O5SSi/c1-27(2,3)36(8,9)34-25-16-18-29(6)17-15-23(30)22(20-33-7)26(29)24(19-28(25,4)5)35(31,32)21-13-11-10-12-14-21/h10-18,22,24-26H,19-20H2,1-9H3/t22-,24-,25+,26-,29+/m0/s1
InChIKeyMOVWXYLWWMSLDO-DIQJCLFTSA-N
XLogP6.23
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.82
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4S,4aR,5S,8R,10aS)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethyl)-7,7,10a-trimethyl-4a,5,6,8-tetrahydro-4H-benzo[8]annulen-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,5S,8R,10aS)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethyl)-7,7,10a-trimethyl-4a,5,6,8-tetrahydro-4H-benzo[8]annulen-3-one?
The IUPAC name of (4S,4aR,5S,8R,10aS)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethyl)-7,7,10a-trimethyl-4a,5,6,8-tetrahydro-4H-benzo[8]annulen-3-one (CID 177483427) is (4S,4aR,5S,8R,10aS)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethyl)-7,7,10a-trimethyl-4a,5,6,8-tetrahydro-4H-benzo[8]annulen-3-one.
What is the SMILES notation for (4S,4aR,5S,8R,10aS)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethyl)-7,7,10a-trimethyl-4a,5,6,8-tetrahydro-4H-benzo[8]annulen-3-one?
The canonical SMILES for (4S,4aR,5S,8R,10aS)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethyl)-7,7,10a-trimethyl-4a,5,6,8-tetrahydro-4H-benzo[8]annulen-3-one is COC[C@H]1C(=O)C=C[C@]2(C)C=C[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C[C@H](S(=O)(=O)c3ccccc3)[C@H]12.
What is the InChIKey of (4S,4aR,5S,8R,10aS)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethyl)-7,7,10a-trimethyl-4a,5,6,8-tetrahydro-4H-benzo[8]annulen-3-one?
The InChIKey is MOVWXYLWWMSLDO-DIQJCLFTSA-N. The full InChI is InChI=1S/C29H44O5SSi/c1-27(2,3)36(8,9)34-25-16-18-29(6)17-15-23(30)22(20-33-7)26(29)24(19-28(25,4)5)35(31,32)21-13-11-10-12-14-21/h10-18,22,24-26H,19-20H2,1-9H3/t22-,24-,25+,26-,29+/m0/s1.
What are the key properties of (4S,4aR,5S,8R,10aS)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethyl)-7,7,10a-trimethyl-4a,5,6,8-tetrahydro-4H-benzo[8]annulen-3-one?
(4S,4aR,5S,8R,10aS)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethyl)-7,7,10a-trimethyl-4a,5,6,8-tetrahydro-4H-benzo[8]annulen-3-one has a molecular weight of 532.82 g/mol, XLogP of 6.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,5S,8R,10aS)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethyl)-7,7,10a-trimethyl-4a,5,6,8-tetrahydro-4H-benzo[8]annulen-3-one is sourced from PubChem (CID 177483427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).