[(2S,4S)-2-[(E)-heptadec-9-enyl]-1,3-dioxolan-4-yl]methoxy-hydroxy-oxido-sulfanylidene-λ5-phosphane

C21H40O5PS- — CID 91936388

About [(2S,4S)-2-[(E)-heptadec-9-enyl]-1,3-dioxolan-4-yl]methoxy-hydroxy-oxido-sulfanylidene-λ5-phosphane

[(2S,4S)-2-[(E)-heptadec-9-enyl]-1,3-dioxolan-4-yl]methoxy-hydroxy-oxido-sulfanylidene-λ5-phosphane (PubChem CID 91936388) has the molecular formula C21H40O5PS- and a molecular weight of 435.59 g/mol. Its IUPAC name is [(2S,4S)-2-[(E)-heptadec-9-enyl]-1,3-dioxolan-4-yl]methoxy-hydroxy-oxido-sulfanylidene-λ5-phosphane.

Molecular Properties

• Compound Name: [(2S,4S)-2-[(E)-heptadec-9-enyl]-1,3-dioxolan-4-yl]methoxy-hydroxy-oxido-sulfanylidene-λ5-phosphane
• PubChem CID: 91936388
• Molecular Formula: C21H40O5PS-
• Molecular Weight: 435.59 g/mol
• Exact Mass: 435.23
• IUPAC Name: [(2S,4S)-2-[(E)-heptadec-9-enyl]-1,3-dioxolan-4-yl]methoxy-hydroxy-oxido-sulfanylidene-λ5-phosphane
• SMILES: CCCCCCC/C=C/CCCCCCCC[C@H]1OC[C@@H](COP([O-])(O)=S)O1
• InChI: InChI=1S/C21H41O5PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-18-20(26-21)19-25-27(22,23)28/h8-9,20-21H,2-7,10-19H2,1H3,(H2,22,23,28)/p-1/b9-8+/t20-,21-/m0/s1
• InChIKey: GPCDCYBCUTWZFV-DRJJXNLZSA-M
• XLogP: 5.36
• TPSA: 70.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.59
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-2-[(E)-heptadec-9-enyl]-1,3-dioxolan-4-yl]methoxy-hydroxy-oxido-sulfanylidene-λ5-phosphane?

The IUPAC name of [(2S,4S)-2-[(E)-heptadec-9-enyl]-1,3-dioxolan-4-yl]methoxy-hydroxy-oxido-sulfanylidene-λ5-phosphane (CID 91936388) is [(2S,4S)-2-[(E)-heptadec-9-enyl]-1,3-dioxolan-4-yl]methoxy-hydroxy-oxido-sulfanylidene-λ5-phosphane.

What is the SMILES notation for [(2S,4S)-2-[(E)-heptadec-9-enyl]-1,3-dioxolan-4-yl]methoxy-hydroxy-oxido-sulfanylidene-λ5-phosphane?

The canonical SMILES for [(2S,4S)-2-[(E)-heptadec-9-enyl]-1,3-dioxolan-4-yl]methoxy-hydroxy-oxido-sulfanylidene-λ5-phosphane is CCCCCCC/C=C/CCCCCCCC[C@H]1OC[C@@H](COP([O-])(O)=S)O1.

What is the InChIKey of [(2S,4S)-2-[(E)-heptadec-9-enyl]-1,3-dioxolan-4-yl]methoxy-hydroxy-oxido-sulfanylidene-λ5-phosphane?

The InChIKey is GPCDCYBCUTWZFV-DRJJXNLZSA-M. The full InChI is InChI=1S/C21H41O5PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-18-20(26-21)19-25-27(22,23)28/h8-9,20-21H,2-7,10-19H2,1H3,(H2,22,23,28)/p-1/b9-8+/t20-,21-/m0/s1.

What are the key properties of [(2S,4S)-2-[(E)-heptadec-9-enyl]-1,3-dioxolan-4-yl]methoxy-hydroxy-oxido-sulfanylidene-λ5-phosphane?

[(2S,4S)-2-[(E)-heptadec-9-enyl]-1,3-dioxolan-4-yl]methoxy-hydroxy-oxido-sulfanylidene-λ5-phosphane has a molecular weight of 435.59 g/mol, XLogP of 5.36, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4S)-2-[(E)-heptadec-9-enyl]-1,3-dioxolan-4-yl]methoxy-hydroxy-oxido-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 91936388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).