[(2R,4R)-2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methoxy-dihydroxy-sulfanylidene-λ5-phosphane

C21H41O5PS — CID 58758371

IUPAC[(2R,4R)-2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methoxy-dihydroxy-sulfanylidene-λ5-phosphane
SMILESCCCCCCCC/C=C\CCCCCCC[C@@H]1OC[C@H](COP(O)(O)=S)O1
InChIInChI=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/h9-10,20-21H,2-8,11-19H2,1H3,(H2,22,23,28)/b10-9-/t20-,21-/m1/s1
InChIKeyCAKCNWYCVFLOCK-KNLQKXEQSA-N
MW436.60 g/mol
LogP5.99
Rot. Bonds18

About [(2R,4R)-2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methoxy-dihydroxy-sulfanylidene-λ5-phosphane

[(2R,4R)-2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methoxy-dihydroxy-sulfanylidene-λ5-phosphane (PubChem CID 58758371) has the molecular formula C21H41O5PS and a molecular weight of 436.60 g/mol. Its IUPAC name is [(2R,4R)-2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methoxy-dihydroxy-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Name[(2R,4R)-2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methoxy-dihydroxy-sulfanylidene-λ5-phosphane
PubChem CID58758371
Molecular FormulaC21H41O5PS
Molecular Weight436.60 g/mol
Exact Mass436.24
IUPAC Name[(2R,4R)-2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methoxy-dihydroxy-sulfanylidene-λ5-phosphane
SMILESCCCCCCCC/C=C\CCCCCCC[C@@H]1OC[C@H](COP(O)(O)=S)O1
InChIInChI=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/h9-10,20-21H,2-8,11-19H2,1H3,(H2,22,23,28)/b10-9-/t20-,21-/m1/s1
InChIKeyCAKCNWYCVFLOCK-KNLQKXEQSA-N
XLogP5.99
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.60
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

[(2S,4S)-2-[(E)-heptadec-9-enyl]-1,3-dioxolan-4-yl]methoxy-hydroxy-oxido-sulfanylidene-λ5-phosphane
CID 91936388
[(2S,4S)-2-[(E)-heptadec-9-enyl]-1,3-dioxolan-4-yl]methyl hydrogen phosphate
CID 91936393
[2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methyl hydrogen phosphate
CID 58758375
[(2S,4R)-2-[(E)-pentadec-8-enyl]-1,3-dioxolan-4-yl]methanol
CID 125479888
dihydroxy-[[2-[(4-octylphenyl)methyl]-1,3-dioxolan-4-yl]methoxy]-sulfanylidene-λ5-phosphane
CID 58758385
2-octadec-9-enyloxirane;phosphoric acid
CID 173288867
2-nonadec-10-enyloxirane
CID 54194145
(2-pentadecyl-1,3-dioxolan-4-yl)methoxymethanol
CID 123535578
6-[(2-heptadecyl-1,3-dioxolan-4-yl)methoxy]hexan-1-ol
CID 23042923
methyl 2-[[(2S)-2-heptyl-1,3-dioxolan-4-yl]methoxy]acetate
CID 171064920
N,N-dimethyl-1-[2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-4-yl]methanamine
CID 156756130
dihydroxy-octadeca-9,12-dienoxy-sulfanylidene-λ5-phosphane
CID 76673105

Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methoxy-dihydroxy-sulfanylidene-λ5-phosphane?
The IUPAC name of [(2R,4R)-2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methoxy-dihydroxy-sulfanylidene-λ5-phosphane (CID 58758371) is [(2R,4R)-2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methoxy-dihydroxy-sulfanylidene-λ5-phosphane.
What is the SMILES notation for [(2R,4R)-2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methoxy-dihydroxy-sulfanylidene-λ5-phosphane?
The canonical SMILES for [(2R,4R)-2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methoxy-dihydroxy-sulfanylidene-λ5-phosphane is CCCCCCCC/C=C\CCCCCCC[C@@H]1OC[C@H](COP(O)(O)=S)O1.
What is the InChIKey of [(2R,4R)-2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methoxy-dihydroxy-sulfanylidene-λ5-phosphane?
The InChIKey is CAKCNWYCVFLOCK-KNLQKXEQSA-N. 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/h9-10,20-21H,2-8,11-19H2,1H3,(H2,22,23,28)/b10-9-/t20-,21-/m1/s1.
What are the key properties of [(2R,4R)-2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methoxy-dihydroxy-sulfanylidene-λ5-phosphane?
[(2R,4R)-2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methoxy-dihydroxy-sulfanylidene-λ5-phosphane has a molecular weight of 436.60 g/mol, XLogP of 5.99, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R)-2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methoxy-dihydroxy-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 58758371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).