(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

C28H40O5SSi — CID 10815733

About (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

(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 (PubChem CID 10815733) has the molecular formula C28H40O5SSi and a molecular weight of 516.78 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 10815733
• Molecular Formula: C28H40O5SSi
• Molecular Weight: 516.78 g/mol
• Exact Mass: 516.24
• IUPAC Name: (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
• SMILES: CC1(C)C[C@@H](S(=O)(=O)c2ccccc2)[C@@H]2[C@@](C)(C=CC(=O)[C@]23CO3)/C=C\[C@@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C28H40O5SSi/c1-25(2,3)35(7,8)33-23-15-17-27(6)16-14-22(29)28(19-32-28)24(27)21(18-26(23,4)5)34(30,31)20-12-10-9-11-13-20/h9-17,21,23-24H,18-19H2,1-8H3/b17-15-/t21-,23+,24-,27+,28-/m1/s1
• InChIKey: DLKCYGRUZLIQTM-ZVTMJOOZSA-N
• XLogP: 5.74
• TPSA: 72.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.78
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC1(C)C[C@@H](S(=O)(=O)c2ccccc2)[C@@H]2[C@@](C)(C=CC(=O)[C@]23CO3)/C=C\[C@@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (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?

The InChIKey is DLKCYGRUZLIQTM-ZVTMJOOZSA-N. The full InChI is InChI=1S/C28H40O5SSi/c1-25(2,3)35(7,8)33-23-15-17-27(6)16-14-22(29)28(19-32-28)24(27)21(18-26(23,4)5)34(30,31)20-12-10-9-11-13-20/h9-17,21,23-24H,18-19H2,1-8H3/b17-15-/t21-,23+,24-,27+,28-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 516.78 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 10815733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).