(3Z)-3-[(2E)-2-[(1R)-1-[2-[3-[difluoro(phosphanyl)methoxy]azetidin-1-yl]ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol

C24H38F2NO2P — CID 170043218

About (3Z)-3-[(2E)-2-[(1R)-1-[2-[3-[difluoro(phosphanyl)methoxy]azetidin-1-yl]ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol

(3Z)-3-[(2E)-2-[(1R)-1-[2-[3-[difluoro(phosphanyl)methoxy]azetidin-1-yl]ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol (PubChem CID 170043218) has the molecular formula C24H38F2NO2P and a molecular weight of 441.54 g/mol. Its IUPAC name is (3Z)-3-[(2E)-2-[(1R)-1-[2-[3-[difluoro(phosphanyl)methoxy]azetidin-1-yl]ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol.

Molecular Properties

• Compound Name: (3Z)-3-[(2E)-2-[(1R)-1-[2-[3-[difluoro(phosphanyl)methoxy]azetidin-1-yl]ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol
• PubChem CID: 170043218
• Molecular Formula: C24H38F2NO2P
• Molecular Weight: 441.54 g/mol
• Exact Mass: 441.26
• IUPAC Name: (3Z)-3-[(2E)-2-[(1R)-1-[2-[3-[difluoro(phosphanyl)methoxy]azetidin-1-yl]ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol
• SMILES: CC12CCC/C(=C\C=C3\CCCC(O)C3)C1CC[C@@H]2CCN1CC(OC(F)(F)P)C1
• InChI: InChI=1S/C24H38F2NO2P/c1-23-12-3-5-18(8-7-17-4-2-6-20(28)14-17)22(23)10-9-19(23)11-13-27-15-21(16-27)29-24(25,26)30/h7-8,19-22,28H,2-6,9-16,30H2,1H3/b17-7-,18-8+/t19-,20?,22?,23?/m1/s1
• InChIKey: JOFFBOBAPGYFEO-RWUOTYCJSA-N
• XLogP: 5.51
• TPSA: 32.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.54
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(2E)-2-[(1R)-1-[2-[3-[difluoro(phosphanyl)methoxy]azetidin-1-yl]ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol?

The IUPAC name of (3Z)-3-[(2E)-2-[(1R)-1-[2-[3-[difluoro(phosphanyl)methoxy]azetidin-1-yl]ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol (CID 170043218) is (3Z)-3-[(2E)-2-[(1R)-1-[2-[3-[difluoro(phosphanyl)methoxy]azetidin-1-yl]ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol.

What is the SMILES notation for (3Z)-3-[(2E)-2-[(1R)-1-[2-[3-[difluoro(phosphanyl)methoxy]azetidin-1-yl]ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol?

The canonical SMILES for (3Z)-3-[(2E)-2-[(1R)-1-[2-[3-[difluoro(phosphanyl)methoxy]azetidin-1-yl]ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol is CC12CCC/C(=C\C=C3\CCCC(O)C3)C1CC[C@@H]2CCN1CC(OC(F)(F)P)C1.

What is the InChIKey of (3Z)-3-[(2E)-2-[(1R)-1-[2-[3-[difluoro(phosphanyl)methoxy]azetidin-1-yl]ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol?

The InChIKey is JOFFBOBAPGYFEO-RWUOTYCJSA-N. The full InChI is InChI=1S/C24H38F2NO2P/c1-23-12-3-5-18(8-7-17-4-2-6-20(28)14-17)22(23)10-9-19(23)11-13-27-15-21(16-27)29-24(25,26)30/h7-8,19-22,28H,2-6,9-16,30H2,1H3/b17-7-,18-8+/t19-,20?,22?,23?/m1/s1.

What are the key properties of (3Z)-3-[(2E)-2-[(1R)-1-[2-[3-[difluoro(phosphanyl)methoxy]azetidin-1-yl]ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol?

(3Z)-3-[(2E)-2-[(1R)-1-[2-[3-[difluoro(phosphanyl)methoxy]azetidin-1-yl]ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol has a molecular weight of 441.54 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[(2E)-2-[(1R)-1-[2-[3-[difluoro(phosphanyl)methoxy]azetidin-1-yl]ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol is sourced from PubChem (CID 170043218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).