(2S)-4-(3-chlorophenyl)-2-[(4-ethyl-3,5-dimethylcyclohepta-1,3,6-trien-1-yl)oxymethyl]-1,3,2λ5-dioxaphosphinane 2-oxide;(3Z,5Z,7Z)-2,3-dimethylnona-3,5,7-trien-4-ol

C32H44ClO5P — CID 143339835

About (2S)-4-(3-chlorophenyl)-2-[(4-ethyl-3,5-dimethylcyclohepta-1,3,6-trien-1-yl)oxymethyl]-1,3,2λ5-dioxaphosphinane 2-oxide;(3Z,5Z,7Z)-2,3-dimethylnona-3,5,7-trien-4-ol

(2S)-4-(3-chlorophenyl)-2-[(4-ethyl-3,5-dimethylcyclohepta-1,3,6-trien-1-yl)oxymethyl]-1,3,2λ5-dioxaphosphinane 2-oxide;(3Z,5Z,7Z)-2,3-dimethylnona-3,5,7-trien-4-ol (PubChem CID 143339835) has the molecular formula C32H44ClO5P and a molecular weight of 575.13 g/mol. Its IUPAC name is (2S)-4-(3-chlorophenyl)-2-[(4-ethyl-3,5-dimethylcyclohepta-1,3,6-trien-1-yl)oxymethyl]-1,3,2λ5-dioxaphosphinane 2-oxide;(3Z,5Z,7Z)-2,3-dimethylnona-3,5,7-trien-4-ol.

Molecular Properties

• Compound Name: (2S)-4-(3-chlorophenyl)-2-[(4-ethyl-3,5-dimethylcyclohepta-1,3,6-trien-1-yl)oxymethyl]-1,3,2λ5-dioxaphosphinane 2-oxide;(3Z,5Z,7Z)-2,3-dimethylnona-3,5,7-trien-4-ol
• PubChem CID: 143339835
• Molecular Formula: C32H44ClO5P
• Molecular Weight: 575.13 g/mol
• Exact Mass: 574.26
• IUPAC Name: (2S)-4-(3-chlorophenyl)-2-[(4-ethyl-3,5-dimethylcyclohepta-1,3,6-trien-1-yl)oxymethyl]-1,3,2λ5-dioxaphosphinane 2-oxide;(3Z,5Z,7Z)-2,3-dimethylnona-3,5,7-trien-4-ol
• SMILES: C/C=C\C=C/C(O)=C(\C)C(C)C.CCC1=C(C)C=C(OC[P@]2(=O)OCCC(c3cccc(Cl)c3)O2)C=CC1C
• InChI: InChI=1S/C21H26ClO4P.C11H18O/c1-4-20-15(2)8-9-19(12-16(20)3)24-14-27(23)25-11-10-21(26-27)17-6-5-7-18(22)13-17;1-5-6-7-8-11(12)10(4)9(2)3/h5-9,12-13,15,21H,4,10-11,14H2,1-3H3;5-9,12H,1-4H3/b;6-5-,8-7-,11-10-/t15?,21?,27-;/m0./s1
• InChIKey: BLAHEAHUQHACML-ZDDQNNRPSA-N
• XLogP: 10.41
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.13
LogP ≤ 5	10.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(3-chlorophenyl)-2-[(4-ethyl-3,5-dimethylcyclohepta-1,3,6-trien-1-yl)oxymethyl]-1,3,2λ5-dioxaphosphinane 2-oxide;(3Z,5Z,7Z)-2,3-dimethylnona-3,5,7-trien-4-ol?

The IUPAC name of (2S)-4-(3-chlorophenyl)-2-[(4-ethyl-3,5-dimethylcyclohepta-1,3,6-trien-1-yl)oxymethyl]-1,3,2λ5-dioxaphosphinane 2-oxide;(3Z,5Z,7Z)-2,3-dimethylnona-3,5,7-trien-4-ol (CID 143339835) is (2S)-4-(3-chlorophenyl)-2-[(4-ethyl-3,5-dimethylcyclohepta-1,3,6-trien-1-yl)oxymethyl]-1,3,2λ5-dioxaphosphinane 2-oxide;(3Z,5Z,7Z)-2,3-dimethylnona-3,5,7-trien-4-ol.

What is the SMILES notation for (2S)-4-(3-chlorophenyl)-2-[(4-ethyl-3,5-dimethylcyclohepta-1,3,6-trien-1-yl)oxymethyl]-1,3,2λ5-dioxaphosphinane 2-oxide;(3Z,5Z,7Z)-2,3-dimethylnona-3,5,7-trien-4-ol?

The canonical SMILES for (2S)-4-(3-chlorophenyl)-2-[(4-ethyl-3,5-dimethylcyclohepta-1,3,6-trien-1-yl)oxymethyl]-1,3,2λ5-dioxaphosphinane 2-oxide;(3Z,5Z,7Z)-2,3-dimethylnona-3,5,7-trien-4-ol is C/C=C\C=C/C(O)=C(\C)C(C)C.CCC1=C(C)C=C(OC[P@]2(=O)OCCC(c3cccc(Cl)c3)O2)C=CC1C.

What is the InChIKey of (2S)-4-(3-chlorophenyl)-2-[(4-ethyl-3,5-dimethylcyclohepta-1,3,6-trien-1-yl)oxymethyl]-1,3,2λ5-dioxaphosphinane 2-oxide;(3Z,5Z,7Z)-2,3-dimethylnona-3,5,7-trien-4-ol?

The InChIKey is BLAHEAHUQHACML-ZDDQNNRPSA-N. The full InChI is InChI=1S/C21H26ClO4P.C11H18O/c1-4-20-15(2)8-9-19(12-16(20)3)24-14-27(23)25-11-10-21(26-27)17-6-5-7-18(22)13-17;1-5-6-7-8-11(12)10(4)9(2)3/h5-9,12-13,15,21H,4,10-11,14H2,1-3H3;5-9,12H,1-4H3/b;6-5-,8-7-,11-10-/t15?,21?,27-;/m0./s1.

What are the key properties of (2S)-4-(3-chlorophenyl)-2-[(4-ethyl-3,5-dimethylcyclohepta-1,3,6-trien-1-yl)oxymethyl]-1,3,2λ5-dioxaphosphinane 2-oxide;(3Z,5Z,7Z)-2,3-dimethylnona-3,5,7-trien-4-ol?

(2S)-4-(3-chlorophenyl)-2-[(4-ethyl-3,5-dimethylcyclohepta-1,3,6-trien-1-yl)oxymethyl]-1,3,2λ5-dioxaphosphinane 2-oxide;(3Z,5Z,7Z)-2,3-dimethylnona-3,5,7-trien-4-ol has a molecular weight of 575.13 g/mol, XLogP of 10.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-(3-chlorophenyl)-2-[(4-ethyl-3,5-dimethylcyclohepta-1,3,6-trien-1-yl)oxymethyl]-1,3,2λ5-dioxaphosphinane 2-oxide;(3Z,5Z,7Z)-2,3-dimethylnona-3,5,7-trien-4-ol is sourced from PubChem (CID 143339835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).