(4E,7S)-2-diethoxyphosphoryl-7-hydroxy-6,6-dimethylnona-4,8-dien-3-one

C15H27O5P — CID 71601287

IUPAC(4E,7S)-2-diethoxyphosphoryl-7-hydroxy-6,6-dimethylnona-4,8-dien-3-one
SMILESC=C[C@H](O)C(C)(C)/C=C/C(=O)C(C)P(=O)(OCC)OCC
InChIInChI=1S/C15H27O5P/c1-7-14(17)15(5,6)11-10-13(16)12(4)21(18,19-8-2)20-9-3/h7,10-12,14,17H,1,8-9H2,2-6H3/b11-10+/t12?,14-/m0/s1
InChIKeyIBBLHPHMYYPWLG-XYOBDHIQSA-N
MW318.35 g/mol
LogP3.34
Rot. Bonds10

About (4E,7S)-2-diethoxyphosphoryl-7-hydroxy-6,6-dimethylnona-4,8-dien-3-one

(4E,7S)-2-diethoxyphosphoryl-7-hydroxy-6,6-dimethylnona-4,8-dien-3-one (PubChem CID 71601287) has the molecular formula C15H27O5P and a molecular weight of 318.35 g/mol. Its IUPAC name is (4E,7S)-2-diethoxyphosphoryl-7-hydroxy-6,6-dimethylnona-4,8-dien-3-one.

Molecular Properties

Compound Name(4E,7S)-2-diethoxyphosphoryl-7-hydroxy-6,6-dimethylnona-4,8-dien-3-one
PubChem CID71601287
Molecular FormulaC15H27O5P
Molecular Weight318.35 g/mol
Exact Mass318.16
IUPAC Name(4E,7S)-2-diethoxyphosphoryl-7-hydroxy-6,6-dimethylnona-4,8-dien-3-one
SMILESC=C[C@H](O)C(C)(C)/C=C/C(=O)C(C)P(=O)(OCC)OCC
InChIInChI=1S/C15H27O5P/c1-7-14(17)15(5,6)11-10-13(16)12(4)21(18,19-8-2)20-9-3/h7,10-12,14,17H,1,8-9H2,2-6H3/b11-10+/t12?,14-/m0/s1
InChIKeyIBBLHPHMYYPWLG-XYOBDHIQSA-N
XLogP3.34
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-diethoxyphosphorylbut-1-ene
CID 13357671
4-diethoxyphosphorylhex-5-en-3-ol
CID 11031859
1-[ethoxy(methoxy)phosphoryl]prop-2-en-1-ol
CID 71365075
(5Z)-4,4-dimethylocta-1,5-dien-3-ol
CID 173450369
1-(3-tert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-4-diethoxyphosphorylpent-1-en-3-one
CID 91088876
(4R)-1-chloro-1-diethoxyphosphoryl-4-hydroxyhex-5-en-2-one
CID 23421864
methyl (E)-4-diethoxyphosphorylpent-2-enoate
CID 24864443
(2R,3S)-3-diethoxyphosphorylbutan-2-ol
CID 11031085
ethoxy(1-hydroxyprop-2-enyl)phosphinic acid
CID 175532614
1-cyclopropyl-2-diethoxyphosphorylpropan-1-one
CID 71426215
S-propyl 2-diethoxyphosphorylpropanethioate
CID 15111680
2-(1-diethoxyphosphoryl-2,2-dimethylpropyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 100963635

Frequently Asked Questions

What is the IUPAC name of (4E,7S)-2-diethoxyphosphoryl-7-hydroxy-6,6-dimethylnona-4,8-dien-3-one?
The IUPAC name of (4E,7S)-2-diethoxyphosphoryl-7-hydroxy-6,6-dimethylnona-4,8-dien-3-one (CID 71601287) is (4E,7S)-2-diethoxyphosphoryl-7-hydroxy-6,6-dimethylnona-4,8-dien-3-one.
What is the SMILES notation for (4E,7S)-2-diethoxyphosphoryl-7-hydroxy-6,6-dimethylnona-4,8-dien-3-one?
The canonical SMILES for (4E,7S)-2-diethoxyphosphoryl-7-hydroxy-6,6-dimethylnona-4,8-dien-3-one is C=C[C@H](O)C(C)(C)/C=C/C(=O)C(C)P(=O)(OCC)OCC.
What is the InChIKey of (4E,7S)-2-diethoxyphosphoryl-7-hydroxy-6,6-dimethylnona-4,8-dien-3-one?
The InChIKey is IBBLHPHMYYPWLG-XYOBDHIQSA-N. The full InChI is InChI=1S/C15H27O5P/c1-7-14(17)15(5,6)11-10-13(16)12(4)21(18,19-8-2)20-9-3/h7,10-12,14,17H,1,8-9H2,2-6H3/b11-10+/t12?,14-/m0/s1.
What are the key properties of (4E,7S)-2-diethoxyphosphoryl-7-hydroxy-6,6-dimethylnona-4,8-dien-3-one?
(4E,7S)-2-diethoxyphosphoryl-7-hydroxy-6,6-dimethylnona-4,8-dien-3-one has a molecular weight of 318.35 g/mol, XLogP of 3.34, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,7S)-2-diethoxyphosphoryl-7-hydroxy-6,6-dimethylnona-4,8-dien-3-one is sourced from PubChem (CID 71601287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).