(1R,3S,6S)-6-[(1E,3Z,5E,7E,11E)-13-diethoxyphosphoryl-3,7,12-trimethyltrideca-1,3,5,7,11-pentaen-9-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

C29H43O5P — CID 10918132

About (1R,3S,6S)-6-[(1E,3Z,5E,7E,11E)-13-diethoxyphosphoryl-3,7,12-trimethyltrideca-1,3,5,7,11-pentaen-9-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

(1R,3S,6S)-6-[(1E,3Z,5E,7E,11E)-13-diethoxyphosphoryl-3,7,12-trimethyltrideca-1,3,5,7,11-pentaen-9-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol (PubChem CID 10918132) has the molecular formula C29H43O5P and a molecular weight of 502.63 g/mol. Its IUPAC name is (1R,3S,6S)-6-[(1E,3Z,5E,7E,11E)-13-diethoxyphosphoryl-3,7,12-trimethyltrideca-1,3,5,7,11-pentaen-9-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol.

Molecular Properties

• Compound Name: (1R,3S,6S)-6-[(1E,3Z,5E,7E,11E)-13-diethoxyphosphoryl-3,7,12-trimethyltrideca-1,3,5,7,11-pentaen-9-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
• PubChem CID: 10918132
• Molecular Formula: C29H43O5P
• Molecular Weight: 502.63 g/mol
• Exact Mass: 502.28
• IUPAC Name: (1R,3S,6S)-6-[(1E,3Z,5E,7E,11E)-13-diethoxyphosphoryl-3,7,12-trimethyltrideca-1,3,5,7,11-pentaen-9-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
• SMILES: CCOP(=O)(C/C(C)=C/C#C/C=C(C)/C=C/C=C(C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)OCC
• InChI: InChI=1S/C29H43O5P/c1-9-32-35(31,33-10-2)22-25(5)15-12-11-14-23(3)16-13-17-24(4)18-19-29-27(6,7)20-26(30)21-28(29,8)34-29/h13-19,26,30H,9-10,20-22H2,1-8H3/b16-13+,19-18+,23-14+,24-17-,25-15+/t26-,28+,29-/m0/s1
• InChIKey: QBETYURIYSHZNA-LAGJXBMLSA-N
• XLogP: 6.92
• TPSA: 68.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.63
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3S,6S)-6-[(1E,3Z,5E,7E,11E)-13-diethoxyphosphoryl-3,7,12-trimethyltrideca-1,3,5,7,11-pentaen-9-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol?

The IUPAC name of (1R,3S,6S)-6-[(1E,3Z,5E,7E,11E)-13-diethoxyphosphoryl-3,7,12-trimethyltrideca-1,3,5,7,11-pentaen-9-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol (CID 10918132) is (1R,3S,6S)-6-[(1E,3Z,5E,7E,11E)-13-diethoxyphosphoryl-3,7,12-trimethyltrideca-1,3,5,7,11-pentaen-9-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol.

What is the SMILES notation for (1R,3S,6S)-6-[(1E,3Z,5E,7E,11E)-13-diethoxyphosphoryl-3,7,12-trimethyltrideca-1,3,5,7,11-pentaen-9-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol?

The canonical SMILES for (1R,3S,6S)-6-[(1E,3Z,5E,7E,11E)-13-diethoxyphosphoryl-3,7,12-trimethyltrideca-1,3,5,7,11-pentaen-9-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol is CCOP(=O)(C/C(C)=C/C#C/C=C(C)/C=C/C=C(C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)OCC.

What is the InChIKey of (1R,3S,6S)-6-[(1E,3Z,5E,7E,11E)-13-diethoxyphosphoryl-3,7,12-trimethyltrideca-1,3,5,7,11-pentaen-9-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol?

The InChIKey is QBETYURIYSHZNA-LAGJXBMLSA-N. The full InChI is InChI=1S/C29H43O5P/c1-9-32-35(31,33-10-2)22-25(5)15-12-11-14-23(3)16-13-17-24(4)18-19-29-27(6,7)20-26(30)21-28(29,8)34-29/h13-19,26,30H,9-10,20-22H2,1-8H3/b16-13+,19-18+,23-14+,24-17-,25-15+/t26-,28+,29-/m0/s1.

What are the key properties of (1R,3S,6S)-6-[(1E,3Z,5E,7E,11E)-13-diethoxyphosphoryl-3,7,12-trimethyltrideca-1,3,5,7,11-pentaen-9-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol?

(1R,3S,6S)-6-[(1E,3Z,5E,7E,11E)-13-diethoxyphosphoryl-3,7,12-trimethyltrideca-1,3,5,7,11-pentaen-9-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol has a molecular weight of 502.63 g/mol, XLogP of 6.92, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,6S)-6-[(1E,3Z,5E,7E,11E)-13-diethoxyphosphoryl-3,7,12-trimethyltrideca-1,3,5,7,11-pentaen-9-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol is sourced from PubChem (CID 10918132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).