methyl (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

C29H42O6SSi — CID 11800734

IUPACmethyl (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
SMILESCOC(=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/C29H42O6SSi/c1-27(2,3)37(8,9)35-23-16-18-29(6)17-15-21(30)24(26(31)34-7)25(29)22(19-28(23,4)5)36(32,33)20-13-11-10-12-14-20/h10-18,22-25H,19H2,1-9H3/b18-16-/t22-,23+,24-,25+,29+/m1/s1
InChIKeyIUJLCTMZJARWFX-YTAVMKMHSA-N
MW546.80 g/mol
LogP5.76
Rot. Bonds5

About methyl (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

methyl (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 11800734) has the molecular formula C29H42O6SSi and a molecular weight of 546.80 g/mol. Its IUPAC name is methyl (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 Namemethyl (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 CID11800734
Molecular FormulaC29H42O6SSi
Molecular Weight546.80 g/mol
Exact Mass546.25
IUPAC Namemethyl (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
SMILESCOC(=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/C29H42O6SSi/c1-27(2,3)37(8,9)35-23-16-18-29(6)17-15-21(30)24(26(31)34-7)25(29)22(19-28(23,4)5)36(32,33)20-13-11-10-12-14-20/h10-18,22-25H,19H2,1-9H3/b18-16-/t22-,23+,24-,25+,29+/m1/s1
InChIKeyIUJLCTMZJARWFX-YTAVMKMHSA-N
XLogP5.76
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.80
LogP ≤ 55.76
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 methyl (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
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
(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

Frequently Asked Questions

What is the IUPAC name of methyl (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 methyl (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 11800734) is methyl (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 methyl (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 methyl (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 COC(=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 methyl (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 IUJLCTMZJARWFX-YTAVMKMHSA-N. The full InChI is InChI=1S/C29H42O6SSi/c1-27(2,3)37(8,9)35-23-16-18-29(6)17-15-21(30)24(26(31)34-7)25(29)22(19-28(23,4)5)36(32,33)20-13-11-10-12-14-20/h10-18,22-25H,19H2,1-9H3/b18-16-/t22-,23+,24-,25+,29+/m1/s1.
What are the key properties of methyl (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?
methyl (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 546.80 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (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 11800734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).