[(Z,2R,3R)-6-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-2,3-dimethylhept-4-enyl]-methoxyphosphane;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

C35H68O7P2 — CID 158047174

IUPAC[(Z,2R,3R)-6-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-2,3-dimethylhept-4-enyl]-methoxyphosphane;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
SMILESCCC[C@@H]1OC(C)(C)O[C@@H]1C(C)/C=C\[C@@H](C)[C@@H](C)CPOC.COPC[C@H](C)[C@H](C)/C=C\C(C)[C@H]1OC(C)(C)O[C@H]1CCO
InChIInChI=1S/C18H35O3P.C17H33O4P/c1-8-9-16-17(21-18(5,6)20-16)14(3)11-10-13(2)15(4)12-22-19-7;1-12(14(3)11-22-19-6)7-8-13(2)16-15(9-10-18)20-17(4,5)21-16/h10-11,13-17,22H,8-9,12H2,1-7H3;7-8,12-16,18,22H,9-11H2,1-6H3/b11-10-;8-7-/t13-,14?,15+,16+,17-;12-,13?,14+,15+,16-/m11/s1
InChIKeyFJBBUGAFLRUMLB-KHVRPJSKSA-N
MW662.87 g/mol
LogP8.60
Rot. Bonds18

About [(Z,2R,3R)-6-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-2,3-dimethylhept-4-enyl]-methoxyphosphane;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

[(Z,2R,3R)-6-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-2,3-dimethylhept-4-enyl]-methoxyphosphane;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 158047174) has the molecular formula C35H68O7P2 and a molecular weight of 662.87 g/mol. Its IUPAC name is [(Z,2R,3R)-6-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-2,3-dimethylhept-4-enyl]-methoxyphosphane;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 Name[(Z,2R,3R)-6-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-2,3-dimethylhept-4-enyl]-methoxyphosphane;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 CID158047174
Molecular FormulaC35H68O7P2
Molecular Weight662.87 g/mol
Exact Mass662.44
IUPAC Name[(Z,2R,3R)-6-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-2,3-dimethylhept-4-enyl]-methoxyphosphane;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
SMILESCCC[C@@H]1OC(C)(C)O[C@@H]1C(C)/C=C\[C@@H](C)[C@@H](C)CPOC.COPC[C@H](C)[C@H](C)/C=C\C(C)[C@H]1OC(C)(C)O[C@H]1CCO
InChIInChI=1S/C18H35O3P.C17H33O4P/c1-8-9-16-17(21-18(5,6)20-16)14(3)11-10-13(2)15(4)12-22-19-7;1-12(14(3)11-22-19-6)7-8-13(2)16-15(9-10-18)20-17(4,5)21-16/h10-11,13-17,22H,8-9,12H2,1-7H3;7-8,12-16,18,22H,9-11H2,1-6H3/b11-10-;8-7-/t13-,14?,15+,16+,17-;12-,13?,14+,15+,16-/m11/s1
InChIKeyFJBBUGAFLRUMLB-KHVRPJSKSA-N
XLogP8.60
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.87
LogP ≤ 58.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(Z,2R,3R)-6-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-2,3-dimethylhept-4-enyl]-methoxyphosphane;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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(Z,2R,3R)-6-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-2,3-dimethylhept-4-enyl]-methoxyphosphane;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 [(Z,2R,3R)-6-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-2,3-dimethylhept-4-enyl]-methoxyphosphane;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 158047174) is [(Z,2R,3R)-6-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-2,3-dimethylhept-4-enyl]-methoxyphosphane;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 [(Z,2R,3R)-6-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-2,3-dimethylhept-4-enyl]-methoxyphosphane;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 [(Z,2R,3R)-6-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-2,3-dimethylhept-4-enyl]-methoxyphosphane;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 CCC[C@@H]1OC(C)(C)O[C@@H]1C(C)/C=C\[C@@H](C)[C@@H](C)CPOC.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 [(Z,2R,3R)-6-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-2,3-dimethylhept-4-enyl]-methoxyphosphane;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 FJBBUGAFLRUMLB-KHVRPJSKSA-N. The full InChI is InChI=1S/C18H35O3P.C17H33O4P/c1-8-9-16-17(21-18(5,6)20-16)14(3)11-10-13(2)15(4)12-22-19-7;1-12(14(3)11-22-19-6)7-8-13(2)16-15(9-10-18)20-17(4,5)21-16/h10-11,13-17,22H,8-9,12H2,1-7H3;7-8,12-16,18,22H,9-11H2,1-6H3/b11-10-;8-7-/t13-,14?,15+,16+,17-;12-,13?,14+,15+,16-/m11/s1.
What are the key properties of [(Z,2R,3R)-6-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-2,3-dimethylhept-4-enyl]-methoxyphosphane;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?
[(Z,2R,3R)-6-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-2,3-dimethylhept-4-enyl]-methoxyphosphane;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 662.87 g/mol, XLogP of 8.60, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,2R,3R)-6-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-2,3-dimethylhept-4-enyl]-methoxyphosphane;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 158047174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).