(6S,7R,8E,10E,12Z,14E,16S)-6,7,16-trihydroxyoctadeca-8,10,12,14-tetraen-2-one

C18H28O4 — CID 88909320

IUPAC(6S,7R,8E,10E,12Z,14E,16S)-6,7,16-trihydroxyoctadeca-8,10,12,14-tetraen-2-one
SMILESCC[C@H](O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(C)=O
InChIInChI=1S/C18H28O4/c1-3-16(20)12-8-6-4-5-7-9-13-17(21)18(22)14-10-11-15(2)19/h4-9,12-13,16-18,20-22H,3,10-11,14H2,1-2H3/b6-4-,7-5+,12-8+,13-9+/t16-,17+,18-/m0/s1
InChIKeyUXJALYLEEBLVJT-YGSUGLSDSA-N
MW308.42 g/mol
LogP2.46
Rot. Bonds11

About (6S,7R,8E,10E,12Z,14E,16S)-6,7,16-trihydroxyoctadeca-8,10,12,14-tetraen-2-one

(6S,7R,8E,10E,12Z,14E,16S)-6,7,16-trihydroxyoctadeca-8,10,12,14-tetraen-2-one (PubChem CID 88909320) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is (6S,7R,8E,10E,12Z,14E,16S)-6,7,16-trihydroxyoctadeca-8,10,12,14-tetraen-2-one.

Molecular Properties

Compound Name(6S,7R,8E,10E,12Z,14E,16S)-6,7,16-trihydroxyoctadeca-8,10,12,14-tetraen-2-one
PubChem CID88909320
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name(6S,7R,8E,10E,12Z,14E,16S)-6,7,16-trihydroxyoctadeca-8,10,12,14-tetraen-2-one
SMILESCC[C@H](O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(C)=O
InChIInChI=1S/C18H28O4/c1-3-16(20)12-8-6-4-5-7-9-13-17(21)18(22)14-10-11-15(2)19/h4-9,12-13,16-18,20-22H,3,10-11,14H2,1-2H3/b6-4-,7-5+,12-8+,13-9+/t16-,17+,18-/m0/s1
InChIKeyUXJALYLEEBLVJT-YGSUGLSDSA-N
XLogP2.46
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6S,7R,8E,10E,12Z,14E,16S)-6,7,16-trihydroxyoctadeca-8,10,12,14-tetraen-2-one with MolForge

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Related Compounds

(8E,10E,12E,14E)-6,7-dihydroxyhenicosa-8,10,12,14-tetraen-2-one
CID 23389326
(5R,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoic acid
CID 51668907
(6E,8E,10E,12E)-5,14,15-trihydroxyicosa-6,8,10,12-tetraenoic acid
CID 5353726
(11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoic acid
CID 87507613
(6S,7R)-6,7-dihydroxynon-8-en-2-one
CID 59003863
(5S,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxy-16-methylheptadeca-7,9,11,13-tetraenoic acid
CID 89190263
methyl (5S,6Z,8Z,10E,12E,14R,15S)-5,14,15-trihydroxyicosa-6,8,10,12-tetraenoate
CID 14394172
methyl (5R,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate
CID 95065529
5,6,15,20-tetrahydroxyicosa-7,9,11,13-tetraenoic acid
CID 162821776
methyl (5S,6E,8Z,10E,12E,14R,15S)-5,14,15-trihydroxy-10-methylicosa-6,8,10,12-tetraenoate
CID 10134397
(2E,4E,6E,8E,10E)-12-hydroxytetradeca-2,4,6,8,10-pentaenal
CID 15755837
methyl (5S,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxy-14-methylicosa-7,9,11,13-tetraenoate
CID 173381597

Frequently Asked Questions

What is the IUPAC name of (6S,7R,8E,10E,12Z,14E,16S)-6,7,16-trihydroxyoctadeca-8,10,12,14-tetraen-2-one?
The IUPAC name of (6S,7R,8E,10E,12Z,14E,16S)-6,7,16-trihydroxyoctadeca-8,10,12,14-tetraen-2-one (CID 88909320) is (6S,7R,8E,10E,12Z,14E,16S)-6,7,16-trihydroxyoctadeca-8,10,12,14-tetraen-2-one.
What is the SMILES notation for (6S,7R,8E,10E,12Z,14E,16S)-6,7,16-trihydroxyoctadeca-8,10,12,14-tetraen-2-one?
The canonical SMILES for (6S,7R,8E,10E,12Z,14E,16S)-6,7,16-trihydroxyoctadeca-8,10,12,14-tetraen-2-one is CC[C@H](O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(C)=O.
What is the InChIKey of (6S,7R,8E,10E,12Z,14E,16S)-6,7,16-trihydroxyoctadeca-8,10,12,14-tetraen-2-one?
The InChIKey is UXJALYLEEBLVJT-YGSUGLSDSA-N. The full InChI is InChI=1S/C18H28O4/c1-3-16(20)12-8-6-4-5-7-9-13-17(21)18(22)14-10-11-15(2)19/h4-9,12-13,16-18,20-22H,3,10-11,14H2,1-2H3/b6-4-,7-5+,12-8+,13-9+/t16-,17+,18-/m0/s1.
What are the key properties of (6S,7R,8E,10E,12Z,14E,16S)-6,7,16-trihydroxyoctadeca-8,10,12,14-tetraen-2-one?
(6S,7R,8E,10E,12Z,14E,16S)-6,7,16-trihydroxyoctadeca-8,10,12,14-tetraen-2-one has a molecular weight of 308.42 g/mol, XLogP of 2.46, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R,8E,10E,12Z,14E,16S)-6,7,16-trihydroxyoctadeca-8,10,12,14-tetraen-2-one is sourced from PubChem (CID 88909320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).