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

C30H44O6SSi — CID 10530917

IUPACethyl (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
SMILESCCOC(=O)[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/C30H44O6SSi/c1-10-35-27(32)25-22(31)16-18-30(7)19-17-24(36-38(8,9)28(2,3)4)29(5,6)20-23(26(25)30)37(33,34)21-14-12-11-13-15-21/h11-19,23-26H,10,20H2,1-9H3/b19-17-/t23-,24+,25-,26+,30+/m1/s1
InChIKeyRXDUMAJDGWQQTR-QYBFRMCASA-N
MW560.83 g/mol
LogP6.15
Rot. Bonds6

About 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

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 (PubChem CID 10530917) has the molecular formula C30H44O6SSi and a molecular weight of 560.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID10530917
Molecular FormulaC30H44O6SSi
Molecular Weight560.83 g/mol
Exact Mass560.26
IUPAC Nameethyl (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
SMILESCCOC(=O)[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/C30H44O6SSi/c1-10-35-27(32)25-22(31)16-18-30(7)19-17-24(36-38(8,9)28(2,3)4)29(5,6)20-23(26(25)30)37(33,34)21-14-12-11-13-15-21/h11-19,23-26H,10,20H2,1-9H3/b19-17-/t23-,24+,25-,26+,30+/m1/s1
InChIKeyRXDUMAJDGWQQTR-QYBFRMCASA-N
XLogP6.15
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.83
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 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
(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
methyl 5-[(6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-2-methylpentanoate
CID 134842648
(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
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
(5R,6S,7S)-9-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-3,3,5,7-tetramethylnon-1-en-4-one
CID 10552185
(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
(1R,4aR,5Z,10R,10aS)-10-(benzenesulfonyl)-1-(methoxymethyl)-4a-methyl-1,7,8,9,10,10a-hexahydrobenzo[8]annulen-2-one
CID 10667143
ethyl (1S,4aR,5Z,10R,10aS)-10-(benzenesulfonyl)-4a-methyl-2-oxo-1,7,8,9,10,10a-hexahydrobenzo[8]annulene-1-carboxylate
CID 10787304
(4R,4aR,5R,8S,9Z,10aR)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethylspiro[4a,5,6,8-tetrahydrobenzo[8]annulene-4,2'-oxirane]-3-one
CID 10815733
ethyl (3S)-2-[3-(benzenesulfonyl)propanoyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylpent-4-enoate
CID 11317667

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[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 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?
The InChIKey is RXDUMAJDGWQQTR-QYBFRMCASA-N. The full InChI is InChI=1S/C30H44O6SSi/c1-10-35-27(32)25-22(31)16-18-30(7)19-17-24(36-38(8,9)28(2,3)4)29(5,6)20-23(26(25)30)37(33,34)21-14-12-11-13-15-21/h11-19,23-26H,10,20H2,1-9H3/b19-17-/t23-,24+,25-,26+,30+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 560.83 g/mol, XLogP of 6.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10530917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).