(2S)-1,2,3-trihydroxyhenicos-5-en-4-one

C21H40O4 — CID 175842080

IUPAC(2S)-1,2,3-trihydroxyhenicos-5-en-4-one
SMILESCCCCCCCCCCCCCCCC=CC(=O)C(O)[C@@H](O)CO
InChIInChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(23)21(25)20(24)18-22/h16-17,20-22,24-25H,2-15,18H2,1H3/t20-,21?/m0/s1
InChIKeyKHTANUYQAKYRCU-BGERDNNASA-N
MW356.55 g/mol
LogP4.31
Rot. Bonds18

About (2S)-1,2,3-trihydroxyhenicos-5-en-4-one

(2S)-1,2,3-trihydroxyhenicos-5-en-4-one (PubChem CID 175842080) has the molecular formula C21H40O4 and a molecular weight of 356.55 g/mol. Its IUPAC name is (2S)-1,2,3-trihydroxyhenicos-5-en-4-one.

Molecular Properties

Compound Name(2S)-1,2,3-trihydroxyhenicos-5-en-4-one
PubChem CID175842080
Molecular FormulaC21H40O4
Molecular Weight356.55 g/mol
Exact Mass356.29
IUPAC Name(2S)-1,2,3-trihydroxyhenicos-5-en-4-one
SMILESCCCCCCCCCCCCCCCC=CC(=O)C(O)[C@@H](O)CO
InChIInChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(23)21(25)20(24)18-22/h16-17,20-22,24-25H,2-15,18H2,1H3/t20-,21?/m0/s1
InChIKeyKHTANUYQAKYRCU-BGERDNNASA-N
XLogP4.31
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.55
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1,2,3-trihydroxyicos-5-en-4-one
CID 172757983
(5E,7E,9E)-1,2,3-trihydroxytricosa-5,7,9-trien-4-one
CID 18679071
1,2,3-trihydroxypentacosa-5,7,9,11,13,15-hexaen-4-one
CID 77146427
(2S)-1,2,3,6-tetrahydroxyheptadeca-5,7,9-trien-4-one
CID 163187831
(E)-1,2-dihydroxyhenicos-5-en-4-one
CID 44612157
2,3-dihydroxypropyl (E)-heptadec-2-enoate
CID 137478221
2,3-dihydroxypropyl (Z)-octadec-2-enoate
CID 162719596
2,3-dihydroxypropyl pentadec-2-enoate
CID 154029463
2,3-dihydroxypropyl (E)-octadec-2-enoate
CID 14455197
propane-1,2,3-triol;tridec-2-ene
CID 159701393
N-[(E,2S)-1-hydroxy-3-oxooctadec-4-en-2-yl]hexanamide
CID 101346459
(12E,14E,16E)-1,2,3-trihydroxyhenicosa-12,14,16-trien-4-one
CID 176548592

Frequently Asked Questions

What is the IUPAC name of (2S)-1,2,3-trihydroxyhenicos-5-en-4-one?
The IUPAC name of (2S)-1,2,3-trihydroxyhenicos-5-en-4-one (CID 175842080) is (2S)-1,2,3-trihydroxyhenicos-5-en-4-one.
What is the SMILES notation for (2S)-1,2,3-trihydroxyhenicos-5-en-4-one?
The canonical SMILES for (2S)-1,2,3-trihydroxyhenicos-5-en-4-one is CCCCCCCCCCCCCCCC=CC(=O)C(O)[C@@H](O)CO.
What is the InChIKey of (2S)-1,2,3-trihydroxyhenicos-5-en-4-one?
The InChIKey is KHTANUYQAKYRCU-BGERDNNASA-N. The full InChI is InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(23)21(25)20(24)18-22/h16-17,20-22,24-25H,2-15,18H2,1H3/t20-,21?/m0/s1.
What are the key properties of (2S)-1,2,3-trihydroxyhenicos-5-en-4-one?
(2S)-1,2,3-trihydroxyhenicos-5-en-4-one has a molecular weight of 356.55 g/mol, XLogP of 4.31, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,2,3-trihydroxyhenicos-5-en-4-one is sourced from PubChem (CID 175842080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).