(4R,4aS,5R,8S,9Z,10aR)-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 10602353

IUPAC(4R,4aS,5R,8S,9Z,10aR)-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/b18-16-/t22-,24-,25+,26-,29+/m1/s1
InChIKeyMOVWXYLWWMSLDO-RUGPTGAUSA-N
MW532.82 g/mol
LogP6.23
Rot. Bonds6

About (4R,4aS,5R,8S,9Z,10aR)-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

(4R,4aS,5R,8S,9Z,10aR)-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 10602353) has the molecular formula C29H44O5SSi and a molecular weight of 532.82 g/mol. Its IUPAC name is (4R,4aS,5R,8S,9Z,10aR)-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(4R,4aS,5R,8S,9Z,10aR)-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 CID10602353
Molecular FormulaC29H44O5SSi
Molecular Weight532.82 g/mol
Exact Mass532.27
IUPAC Name(4R,4aS,5R,8S,9Z,10aR)-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/b18-16-/t22-,24-,25+,26-,29+/m1/s1
InChIKeyMOVWXYLWWMSLDO-RUGPTGAUSA-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 (4R,4aS,5R,8S,9Z,10aR)-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

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Related Compounds

(4aS,5R,8S,9Z,10aR)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-4a,5,6,8-tetrahydro-4H-benzo[8]annulen-3-one
CID 11113711
(2S,3R,4S,10R,11S,14S)-1-(benzenesulfonyl)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,10,14-tetramethylhexadec-15-en-7-one
CID 11146868
(4aS,5R,8S,10aR)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-4-methylidene-4a,5,6,8-tetrahydrobenzo[8]annulen-3-one
CID 90795594
(2R,3S,4S)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(2-methylpropyl)cyclopentan-1-one
CID 100950607
methyl 5-[(6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-2-methylpentanoate
CID 134842648
2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-4-methyloxolan-2-yl]acetaldehyde
CID 89182203
1-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-one
CID 158595931
6-(Benzenesulfonyl)-4-methoxyhexan-2-one;6-cyclohexyl-4-methoxyhexan-2-one;methane
CID 160408834
(4aR,5R,8S,9Z,10aR)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-4-methylidene-4a,5,6,8-tetrahydrobenzo[8]annulen-3-one
CID 10323727
(4S,4aS,5R,8S,9Z,10aR)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-4,7,7,10a-tetramethyl-4a,5,6,8-tetrahydro-4H-benzo[8]annulen-3-one
CID 10529464
ethyl (4S,4aS,5R,8S,9Z,10aR)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-3-oxo-4a,5,6,8-tetrahydro-4H-benzo[8]annulene-4-carboxylate
CID 10530917
methyl (1S,4aR,5Z,10R,10aS)-10-(benzenesulfonyl)-4a-methyl-2-oxo-1,7,8,9,10,10a-hexahydrobenzo[8]annulene-1-carboxylate
CID 10548321

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,5R,8S,9Z,10aR)-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 (4R,4aS,5R,8S,9Z,10aR)-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 10602353) is (4R,4aS,5R,8S,9Z,10aR)-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 (4R,4aS,5R,8S,9Z,10aR)-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 (4R,4aS,5R,8S,9Z,10aR)-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 (4R,4aS,5R,8S,9Z,10aR)-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-RUGPTGAUSA-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/b18-16-/t22-,24-,25+,26-,29+/m1/s1.
What are the key properties of (4R,4aS,5R,8S,9Z,10aR)-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?
(4R,4aS,5R,8S,9Z,10aR)-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 (4R,4aS,5R,8S,9Z,10aR)-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 10602353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).