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

C17H31O4P — CID 58304902

IUPAC2-[(4S,5R)-5-[(Z,5S,6R)-7-methoxyphosphanyl-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
SMILESCOPC[C@H](C)[C@@H](C)/C=C\C(C)[C@H]1OC(C)(C)O[C@H]1CC=O
InChIInChI=1S/C17H31O4P/c1-12(14(3)11-22-19-6)7-8-13(2)16-15(9-10-18)20-17(4,5)21-16/h7-8,10,12-16,22H,9,11H2,1-6H3/b8-7-/t12-,13?,14-,15-,16+/m0/s1
InChIKeyIDXOADKCMPKDAM-WDKRHZSWSA-N
MW330.41 g/mol
LogP3.80
Rot. Bonds9

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

2-[(4S,5R)-5-[(Z,5S,6R)-7-methoxyphosphanyl-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde (PubChem CID 58304902) has the molecular formula C17H31O4P and a molecular weight of 330.41 g/mol. Its IUPAC name is 2-[(4S,5R)-5-[(Z,5S,6R)-7-methoxyphosphanyl-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(4S,5R)-5-[(Z,5S,6R)-7-methoxyphosphanyl-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
PubChem CID58304902
Molecular FormulaC17H31O4P
Molecular Weight330.41 g/mol
Exact Mass330.20
IUPAC Name2-[(4S,5R)-5-[(Z,5S,6R)-7-methoxyphosphanyl-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
SMILESCOPC[C@H](C)[C@@H](C)/C=C\C(C)[C@H]1OC(C)(C)O[C@H]1CC=O
InChIInChI=1S/C17H31O4P/c1-12(14(3)11-22-19-6)7-8-13(2)16-15(9-10-18)20-17(4,5)21-16/h7-8,10,12-16,22H,9,11H2,1-6H3/b8-7-/t12-,13?,14-,15-,16+/m0/s1
InChIKeyIDXOADKCMPKDAM-WDKRHZSWSA-N
XLogP3.80
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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,5S,6R)-7-methoxyphosphanyl-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde?
The IUPAC name of 2-[(4S,5R)-5-[(Z,5S,6R)-7-methoxyphosphanyl-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde (CID 58304902) is 2-[(4S,5R)-5-[(Z,5S,6R)-7-methoxyphosphanyl-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde.
What is the SMILES notation for 2-[(4S,5R)-5-[(Z,5S,6R)-7-methoxyphosphanyl-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde?
The canonical SMILES for 2-[(4S,5R)-5-[(Z,5S,6R)-7-methoxyphosphanyl-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde is COPC[C@H](C)[C@@H](C)/C=C\C(C)[C@H]1OC(C)(C)O[C@H]1CC=O.
What is the InChIKey of 2-[(4S,5R)-5-[(Z,5S,6R)-7-methoxyphosphanyl-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde?
The InChIKey is IDXOADKCMPKDAM-WDKRHZSWSA-N. The full InChI is InChI=1S/C17H31O4P/c1-12(14(3)11-22-19-6)7-8-13(2)16-15(9-10-18)20-17(4,5)21-16/h7-8,10,12-16,22H,9,11H2,1-6H3/b8-7-/t12-,13?,14-,15-,16+/m0/s1.
What are the key properties of 2-[(4S,5R)-5-[(Z,5S,6R)-7-methoxyphosphanyl-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde?
2-[(4S,5R)-5-[(Z,5S,6R)-7-methoxyphosphanyl-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde has a molecular weight of 330.41 g/mol, XLogP of 3.80, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,5R)-5-[(Z,5S,6R)-7-methoxyphosphanyl-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde is sourced from PubChem (CID 58304902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).