(2S,3S)-2,3,4-trihydroxy-8,12,16-trimethylheptadec-7-enoic acid

C20H38O5 — CID 148920527

IUPAC(2S,3S)-2,3,4-trihydroxy-8,12,16-trimethylheptadec-7-enoic acid
SMILESCC(=CCCC(O)[C@H](O)[C@H](O)C(=O)O)CCCC(C)CCCC(C)C
InChIInChI=1S/C20H38O5/c1-14(2)8-5-9-15(3)10-6-11-16(4)12-7-13-17(21)18(22)19(23)20(24)25/h12,14-15,17-19,21-23H,5-11,13H2,1-4H3,(H,24,25)/t15?,17?,18-,19-/m0/s1
InChIKeyJHIGRAORGCCSAC-FYOYPEGLSA-N
MW358.52 g/mol
LogP3.51
Rot. Bonds14

About (2S,3S)-2,3,4-trihydroxy-8,12,16-trimethylheptadec-7-enoic acid

(2S,3S)-2,3,4-trihydroxy-8,12,16-trimethylheptadec-7-enoic acid (PubChem CID 148920527) has the molecular formula C20H38O5 and a molecular weight of 358.52 g/mol. Its IUPAC name is (2S,3S)-2,3,4-trihydroxy-8,12,16-trimethylheptadec-7-enoic acid.

Molecular Properties

Compound Name(2S,3S)-2,3,4-trihydroxy-8,12,16-trimethylheptadec-7-enoic acid
PubChem CID148920527
Molecular FormulaC20H38O5
Molecular Weight358.52 g/mol
Exact Mass358.27
IUPAC Name(2S,3S)-2,3,4-trihydroxy-8,12,16-trimethylheptadec-7-enoic acid
SMILESCC(=CCCC(O)[C@H](O)[C@H](O)C(=O)O)CCCC(C)CCCC(C)C
InChIInChI=1S/C20H38O5/c1-14(2)8-5-9-15(3)10-6-11-16(4)12-7-13-17(21)18(22)19(23)20(24)25/h12,14-15,17-19,21-23H,5-11,13H2,1-4H3,(H,24,25)/t15?,17?,18-,19-/m0/s1
InChIKeyJHIGRAORGCCSAC-FYOYPEGLSA-N
XLogP3.51
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.52
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxy-11,15,19-trimethyl-7-oxoicos-10-enoic acid
CID 154116695
(14E,19E)-2,6,10,14,20,24,28,32-octamethyltritriaconta-14,19-dien-17-one
CID 6272650
[(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] (E)-5,9,13,17-tetramethyloctadec-4-enoate
CID 89051937
(E)-2,6,10,13-tetramethyltetradec-6-ene
CID 58292425
3,3-dihydroxy-8,12,16,20-tetramethylhenicos-7-en-4-one
CID 175386593
1,2-dihydroxy-7,11,15,19-tetramethylicos-6-en-3-one
CID 175351685
methyl (E,9R,13R)-5,9,13,17-tetramethyloctadec-4-enoate
CID 24840684
6,10-dimethylundec-5-en-2-ol
CID 57253097
(2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2-(5,9,13,17-tetramethyloctadec-4-enoyl)furan-2-yl]-2-hydroxyacetic acid
CID 154117040
3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30-octaen-1-ol
CID 162895181
(2R,3R,4R,5R)-6-[(E)-5,9,13-trimethyltetradec-4-enoxy]hexane-1,2,3,4,5-pentol
CID 89051859
(2R,3S,4S)-5-[(E)-5,9,13-trimethyltetradec-4-enoxy]pentane-1,2,3,4-tetrol
CID 89051803

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3,4-trihydroxy-8,12,16-trimethylheptadec-7-enoic acid?
The IUPAC name of (2S,3S)-2,3,4-trihydroxy-8,12,16-trimethylheptadec-7-enoic acid (CID 148920527) is (2S,3S)-2,3,4-trihydroxy-8,12,16-trimethylheptadec-7-enoic acid.
What is the SMILES notation for (2S,3S)-2,3,4-trihydroxy-8,12,16-trimethylheptadec-7-enoic acid?
The canonical SMILES for (2S,3S)-2,3,4-trihydroxy-8,12,16-trimethylheptadec-7-enoic acid is CC(=CCCC(O)[C@H](O)[C@H](O)C(=O)O)CCCC(C)CCCC(C)C.
What is the InChIKey of (2S,3S)-2,3,4-trihydroxy-8,12,16-trimethylheptadec-7-enoic acid?
The InChIKey is JHIGRAORGCCSAC-FYOYPEGLSA-N. The full InChI is InChI=1S/C20H38O5/c1-14(2)8-5-9-15(3)10-6-11-16(4)12-7-13-17(21)18(22)19(23)20(24)25/h12,14-15,17-19,21-23H,5-11,13H2,1-4H3,(H,24,25)/t15?,17?,18-,19-/m0/s1.
What are the key properties of (2S,3S)-2,3,4-trihydroxy-8,12,16-trimethylheptadec-7-enoic acid?
(2S,3S)-2,3,4-trihydroxy-8,12,16-trimethylheptadec-7-enoic acid has a molecular weight of 358.52 g/mol, XLogP of 3.51, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3,4-trihydroxy-8,12,16-trimethylheptadec-7-enoic acid is sourced from PubChem (CID 148920527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).