2-[(4S,5R)-5-[(Z,5R,6R)-7-methoxyphosphanyl-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol

C17H33O4P — CID 158047175

IUPAC2-[(4S,5R)-5-[(Z,5R,6R)-7-methoxyphosphanyl-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
SMILESCOPC[C@H](C)[C@H](C)/C=C\C(C)[C@H]1OC(C)(C)O[C@H]1CCO
InChIInChI=1S/C17H33O4P/c1-12(14(3)11-22-19-6)7-8-13(2)16-15(9-10-18)20-17(4,5)21-16/h7-8,12-16,18,22H,9-11H2,1-6H3/b8-7-/t12-,13?,14+,15+,16-/m1/s1
InChIKeyVKECXLLTVKTQPR-RUQCAXIHSA-N
MW332.42 g/mol
LogP3.59
Rot. Bonds9

About 2-[(4S,5R)-5-[(Z,5R,6R)-7-methoxyphosphanyl-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol

2-[(4S,5R)-5-[(Z,5R,6R)-7-methoxyphosphanyl-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol (PubChem CID 158047175) has the molecular formula C17H33O4P and a molecular weight of 332.42 g/mol. Its IUPAC name is 2-[(4S,5R)-5-[(Z,5R,6R)-7-methoxyphosphanyl-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol.

Molecular Properties

Compound Name2-[(4S,5R)-5-[(Z,5R,6R)-7-methoxyphosphanyl-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
PubChem CID158047175
Molecular FormulaC17H33O4P
Molecular Weight332.42 g/mol
Exact Mass332.21
IUPAC Name2-[(4S,5R)-5-[(Z,5R,6R)-7-methoxyphosphanyl-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
SMILESCOPC[C@H](C)[C@H](C)/C=C\C(C)[C@H]1OC(C)(C)O[C@H]1CCO
InChIInChI=1S/C17H33O4P/c1-12(14(3)11-22-19-6)7-8-13(2)16-15(9-10-18)20-17(4,5)21-16/h7-8,12-16,18,22H,9-11H2,1-6H3/b8-7-/t12-,13?,14+,15+,16-/m1/s1
InChIKeyVKECXLLTVKTQPR-RUQCAXIHSA-N
XLogP3.59
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S,5R)-5-[(Z,5R,6R)-7-methoxyphosphanyl-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol?
The IUPAC name of 2-[(4S,5R)-5-[(Z,5R,6R)-7-methoxyphosphanyl-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol (CID 158047175) is 2-[(4S,5R)-5-[(Z,5R,6R)-7-methoxyphosphanyl-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol.
What is the SMILES notation for 2-[(4S,5R)-5-[(Z,5R,6R)-7-methoxyphosphanyl-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol?
The canonical SMILES for 2-[(4S,5R)-5-[(Z,5R,6R)-7-methoxyphosphanyl-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol is COPC[C@H](C)[C@H](C)/C=C\C(C)[C@H]1OC(C)(C)O[C@H]1CCO.
What is the InChIKey of 2-[(4S,5R)-5-[(Z,5R,6R)-7-methoxyphosphanyl-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol?
The InChIKey is VKECXLLTVKTQPR-RUQCAXIHSA-N. The full InChI is InChI=1S/C17H33O4P/c1-12(14(3)11-22-19-6)7-8-13(2)16-15(9-10-18)20-17(4,5)21-16/h7-8,12-16,18,22H,9-11H2,1-6H3/b8-7-/t12-,13?,14+,15+,16-/m1/s1.
What are the key properties of 2-[(4S,5R)-5-[(Z,5R,6R)-7-methoxyphosphanyl-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol?
2-[(4S,5R)-5-[(Z,5R,6R)-7-methoxyphosphanyl-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol has a molecular weight of 332.42 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,5R)-5-[(Z,5R,6R)-7-methoxyphosphanyl-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol is sourced from PubChem (CID 158047175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).