2-[(1R,2R,6S,10E,14S)-2,4,4,11,15-pentamethyl-9-phenylsulfanyl-3,5,18-trioxatricyclo[12.3.1.02,6]octadeca-10,15-dien-8-yl]propan-2-ol

C29H42O4S — CID 10983762

About 2-[(1R,2R,6S,10E,14S)-2,4,4,11,15-pentamethyl-9-phenylsulfanyl-3,5,18-trioxatricyclo[12.3.1.02,6]octadeca-10,15-dien-8-yl]propan-2-ol

2-[(1R,2R,6S,10E,14S)-2,4,4,11,15-pentamethyl-9-phenylsulfanyl-3,5,18-trioxatricyclo[12.3.1.02,6]octadeca-10,15-dien-8-yl]propan-2-ol (PubChem CID 10983762) has the molecular formula C29H42O4S and a molecular weight of 486.72 g/mol. Its IUPAC name is 2-[(1R,2R,6S,10E,14S)-2,4,4,11,15-pentamethyl-9-phenylsulfanyl-3,5,18-trioxatricyclo[12.3.1.02,6]octadeca-10,15-dien-8-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[(1R,2R,6S,10E,14S)-2,4,4,11,15-pentamethyl-9-phenylsulfanyl-3,5,18-trioxatricyclo[12.3.1.02,6]octadeca-10,15-dien-8-yl]propan-2-ol
• PubChem CID: 10983762
• Molecular Formula: C29H42O4S
• Molecular Weight: 486.72 g/mol
• Exact Mass: 486.28
• IUPAC Name: 2-[(1R,2R,6S,10E,14S)-2,4,4,11,15-pentamethyl-9-phenylsulfanyl-3,5,18-trioxatricyclo[12.3.1.02,6]octadeca-10,15-dien-8-yl]propan-2-ol
• SMILES: CC1=CC[C@H]2O[C@H]1CC/C(C)=C/C(Sc1ccccc1)C(C(C)(C)O)C[C@@H]1OC(C)(C)O[C@@]12C
• InChI: InChI=1S/C29H42O4S/c1-19-13-15-23-20(2)14-16-25(31-23)29(7)26(32-28(5,6)33-29)18-22(27(3,4)30)24(17-19)34-21-11-9-8-10-12-21/h8-12,14,17,22-26,30H,13,15-16,18H2,1-7H3/b19-17+/t22?,23-,24?,25+,26-,29+/m0/s1
• InChIKey: CYPRRMUGAAMNEJ-ODVCYQEDSA-N
• XLogP: 6.68
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.72
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,6S,10E,14S)-2,4,4,11,15-pentamethyl-9-phenylsulfanyl-3,5,18-trioxatricyclo[12.3.1.02,6]octadeca-10,15-dien-8-yl]propan-2-ol?

The IUPAC name of 2-[(1R,2R,6S,10E,14S)-2,4,4,11,15-pentamethyl-9-phenylsulfanyl-3,5,18-trioxatricyclo[12.3.1.02,6]octadeca-10,15-dien-8-yl]propan-2-ol (CID 10983762) is 2-[(1R,2R,6S,10E,14S)-2,4,4,11,15-pentamethyl-9-phenylsulfanyl-3,5,18-trioxatricyclo[12.3.1.02,6]octadeca-10,15-dien-8-yl]propan-2-ol.

What is the SMILES notation for 2-[(1R,2R,6S,10E,14S)-2,4,4,11,15-pentamethyl-9-phenylsulfanyl-3,5,18-trioxatricyclo[12.3.1.02,6]octadeca-10,15-dien-8-yl]propan-2-ol?

The canonical SMILES for 2-[(1R,2R,6S,10E,14S)-2,4,4,11,15-pentamethyl-9-phenylsulfanyl-3,5,18-trioxatricyclo[12.3.1.02,6]octadeca-10,15-dien-8-yl]propan-2-ol is CC1=CC[C@H]2O[C@H]1CC/C(C)=C/C(Sc1ccccc1)C(C(C)(C)O)C[C@@H]1OC(C)(C)O[C@@]12C.

What is the InChIKey of 2-[(1R,2R,6S,10E,14S)-2,4,4,11,15-pentamethyl-9-phenylsulfanyl-3,5,18-trioxatricyclo[12.3.1.02,6]octadeca-10,15-dien-8-yl]propan-2-ol?

The InChIKey is CYPRRMUGAAMNEJ-ODVCYQEDSA-N. The full InChI is InChI=1S/C29H42O4S/c1-19-13-15-23-20(2)14-16-25(31-23)29(7)26(32-28(5,6)33-29)18-22(27(3,4)30)24(17-19)34-21-11-9-8-10-12-21/h8-12,14,17,22-26,30H,13,15-16,18H2,1-7H3/b19-17+/t22?,23-,24?,25+,26-,29+/m0/s1.

What are the key properties of 2-[(1R,2R,6S,10E,14S)-2,4,4,11,15-pentamethyl-9-phenylsulfanyl-3,5,18-trioxatricyclo[12.3.1.02,6]octadeca-10,15-dien-8-yl]propan-2-ol?

2-[(1R,2R,6S,10E,14S)-2,4,4,11,15-pentamethyl-9-phenylsulfanyl-3,5,18-trioxatricyclo[12.3.1.02,6]octadeca-10,15-dien-8-yl]propan-2-ol has a molecular weight of 486.72 g/mol, XLogP of 6.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,2R,6S,10E,14S)-2,4,4,11,15-pentamethyl-9-phenylsulfanyl-3,5,18-trioxatricyclo[12.3.1.02,6]octadeca-10,15-dien-8-yl]propan-2-ol is sourced from PubChem (CID 10983762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).