[(Z)-1,2-dihydroxy-4-oxohenicos-12-en-3-yl] hydrogen sulfate

C21H40O7S — CID 139972377

IUPAC[(Z)-1,2-dihydroxy-4-oxohenicos-12-en-3-yl] hydrogen sulfate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(OS(=O)(=O)O)C(O)CO
InChIInChI=1S/C21H40O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(23)21(20(24)18-22)28-29(25,26)27/h9-10,20-22,24H,2-8,11-18H2,1H3,(H,25,26,27)/b10-9-
InChIKeyAHVPKZXEJXZBIY-KTKRTIGZSA-N
MW436.61 g/mol
LogP4.13
Rot. Bonds20

About [(Z)-1,2-dihydroxy-4-oxohenicos-12-en-3-yl] hydrogen sulfate

[(Z)-1,2-dihydroxy-4-oxohenicos-12-en-3-yl] hydrogen sulfate (PubChem CID 139972377) has the molecular formula C21H40O7S and a molecular weight of 436.61 g/mol. Its IUPAC name is [(Z)-1,2-dihydroxy-4-oxohenicos-12-en-3-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(Z)-1,2-dihydroxy-4-oxohenicos-12-en-3-yl] hydrogen sulfate
PubChem CID139972377
Molecular FormulaC21H40O7S
Molecular Weight436.61 g/mol
Exact Mass436.25
IUPAC Name[(Z)-1,2-dihydroxy-4-oxohenicos-12-en-3-yl] hydrogen sulfate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(OS(=O)(=O)O)C(O)CO
InChIInChI=1S/C21H40O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(23)21(20(24)18-22)28-29(25,26)27/h9-10,20-22,24H,2-8,11-18H2,1H3,(H,25,26,27)/b10-9-
InChIKeyAHVPKZXEJXZBIY-KTKRTIGZSA-N
XLogP4.13
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.61
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S)-1,2-dihydroxy-4-oxohenicos-12-en-3-yl] hexadecanoate
CID 91085686
(1,2-dihydroxy-4-oxohenicosa-12,15-dien-3-yl) octadec-9-enoate
CID 54491099
1,2-dihydroxytetracos-12-en-3-one
CID 172996301
1,2-dihydroxy-3-pentoxypentadecan-4-one
CID 174734107
(Z)-1-amino-3-oxoicos-11-ene-2-sulfonic acid
CID 87204303
1,2,3-trihydroxypropyl octadec-9-enoate
CID 54315140
1-amino-3-oxoicos-11-ene-2-sulfonic acid
CID 173088949
(E,12R)-12-sulfooxyoctadec-9-enoic acid
CID 6540476
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(Z)-octadec-9-enoic acid
CID 175926566
dipotassium;(E)-12-sulfooxyoctadec-9-enoic acid
CID 20838605
(9Z,28Z)-19-acetylheptatriaconta-9,28-diene-18,20-dione
CID 87720079
1,2,3-trihydroxy-6-[(Z)-pentadec-6-enyl]hexacosane-4,7-dione
CID 89401528

Frequently Asked Questions

What is the IUPAC name of [(Z)-1,2-dihydroxy-4-oxohenicos-12-en-3-yl] hydrogen sulfate?
The IUPAC name of [(Z)-1,2-dihydroxy-4-oxohenicos-12-en-3-yl] hydrogen sulfate (CID 139972377) is [(Z)-1,2-dihydroxy-4-oxohenicos-12-en-3-yl] hydrogen sulfate.
What is the SMILES notation for [(Z)-1,2-dihydroxy-4-oxohenicos-12-en-3-yl] hydrogen sulfate?
The canonical SMILES for [(Z)-1,2-dihydroxy-4-oxohenicos-12-en-3-yl] hydrogen sulfate is CCCCCCCC/C=C\CCCCCCCC(=O)C(OS(=O)(=O)O)C(O)CO.
What is the InChIKey of [(Z)-1,2-dihydroxy-4-oxohenicos-12-en-3-yl] hydrogen sulfate?
The InChIKey is AHVPKZXEJXZBIY-KTKRTIGZSA-N. The full InChI is InChI=1S/C21H40O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(23)21(20(24)18-22)28-29(25,26)27/h9-10,20-22,24H,2-8,11-18H2,1H3,(H,25,26,27)/b10-9-.
What are the key properties of [(Z)-1,2-dihydroxy-4-oxohenicos-12-en-3-yl] hydrogen sulfate?
[(Z)-1,2-dihydroxy-4-oxohenicos-12-en-3-yl] hydrogen sulfate has a molecular weight of 436.61 g/mol, XLogP of 4.13, 20 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1,2-dihydroxy-4-oxohenicos-12-en-3-yl] hydrogen sulfate is sourced from PubChem (CID 139972377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).