(5S,6R)-3-[(E)-5,8-dihydroxynon-3-enyl]-5,6-dihydroxy-2,6-dimethylcyclohex-2-en-1-one

C17H28O5 — CID 170988922

IUPAC(5S,6R)-3-[(E)-5,8-dihydroxynon-3-enyl]-5,6-dihydroxy-2,6-dimethylcyclohex-2-en-1-one
SMILESCC1=C(CC/C=C/C(O)CCC(C)O)C[C@H](O)[C@@](C)(O)C1=O
InChIInChI=1S/C17H28O5/c1-11(18)8-9-14(19)7-5-4-6-13-10-15(20)17(3,22)16(21)12(13)2/h5,7,11,14-15,18-20,22H,4,6,8-10H2,1-3H3/b7-5+/t11?,14?,15-,17+/m0/s1
InChIKeyXFNXZQGCLVNNRO-TVMYWDMMSA-N
MW312.41 g/mol
LogP1.25
Rot. Bonds7

About (5S,6R)-3-[(E)-5,8-dihydroxynon-3-enyl]-5,6-dihydroxy-2,6-dimethylcyclohex-2-en-1-one

(5S,6R)-3-[(E)-5,8-dihydroxynon-3-enyl]-5,6-dihydroxy-2,6-dimethylcyclohex-2-en-1-one (PubChem CID 170988922) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is (5S,6R)-3-[(E)-5,8-dihydroxynon-3-enyl]-5,6-dihydroxy-2,6-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(5S,6R)-3-[(E)-5,8-dihydroxynon-3-enyl]-5,6-dihydroxy-2,6-dimethylcyclohex-2-en-1-one
PubChem CID170988922
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Name(5S,6R)-3-[(E)-5,8-dihydroxynon-3-enyl]-5,6-dihydroxy-2,6-dimethylcyclohex-2-en-1-one
SMILESCC1=C(CC/C=C/C(O)CCC(C)O)C[C@H](O)[C@@](C)(O)C1=O
InChIInChI=1S/C17H28O5/c1-11(18)8-9-14(19)7-5-4-6-13-10-15(20)17(3,22)16(21)12(13)2/h5,7,11,14-15,18-20,22H,4,6,8-10H2,1-3H3/b7-5+/t11?,14?,15-,17+/m0/s1
InChIKeyXFNXZQGCLVNNRO-TVMYWDMMSA-N
XLogP1.25
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Bisacurone
CID 14287397
(4R,5S,6R)-4,5,6-trihydroxy-5-methyl-2-(6-methylhepta-1,5-dien-2-yl)cyclohex-2-en-1-one
CID 11230906
Pleiogenone A
CID 122184836
(4S,5R,6R)-4,5,6-trihydroxy-6-[(Z)-nonadec-10-enyl]cyclohex-2-en-1-one
CID 122184837
(4S,5R,6R)-6-[(Z)-henicos-12-enyl]-4,5,6-trihydroxycyclohex-2-en-1-one
CID 122184838
(4R,6S)-4,6-dihydroxy-4-[(Z)-2-oxoheptadec-10-enyl]cyclohex-2-en-1-one
CID 132487858
(4R,5S)-4,5-dihydroxy-5-[(Z,2S)-2-hydroxynonadec-14-enyl]cyclohex-2-en-1-one
CID 156011180
(4R,5S)-4,5-dihydroxy-5-[(Z,2S)-2-hydroxyheptadec-12-enyl]cyclohex-2-en-1-one
CID 156015471
6-(4,5-Dihydroxy-4-methylcyclohex-2-EN-1-YL)-2-methylhept-2-EN-4-one
CID 14287395
4-Ketomyxol
CID 16061238
(4S,5R)-5-[(E)-heptadec-14-enyl]-4,5-dihydroxycyclohex-2-en-1-one
CID 10915491
(4S,5R)-4,5-dihydroxy-5-[(E)-nonadec-16-enyl]cyclohex-2-en-1-one
CID 10938041

Frequently Asked Questions

What is the IUPAC name of (5S,6R)-3-[(E)-5,8-dihydroxynon-3-enyl]-5,6-dihydroxy-2,6-dimethylcyclohex-2-en-1-one?
The IUPAC name of (5S,6R)-3-[(E)-5,8-dihydroxynon-3-enyl]-5,6-dihydroxy-2,6-dimethylcyclohex-2-en-1-one (CID 170988922) is (5S,6R)-3-[(E)-5,8-dihydroxynon-3-enyl]-5,6-dihydroxy-2,6-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for (5S,6R)-3-[(E)-5,8-dihydroxynon-3-enyl]-5,6-dihydroxy-2,6-dimethylcyclohex-2-en-1-one?
The canonical SMILES for (5S,6R)-3-[(E)-5,8-dihydroxynon-3-enyl]-5,6-dihydroxy-2,6-dimethylcyclohex-2-en-1-one is CC1=C(CC/C=C/C(O)CCC(C)O)C[C@H](O)[C@@](C)(O)C1=O.
What is the InChIKey of (5S,6R)-3-[(E)-5,8-dihydroxynon-3-enyl]-5,6-dihydroxy-2,6-dimethylcyclohex-2-en-1-one?
The InChIKey is XFNXZQGCLVNNRO-TVMYWDMMSA-N. The full InChI is InChI=1S/C17H28O5/c1-11(18)8-9-14(19)7-5-4-6-13-10-15(20)17(3,22)16(21)12(13)2/h5,7,11,14-15,18-20,22H,4,6,8-10H2,1-3H3/b7-5+/t11?,14?,15-,17+/m0/s1.
What are the key properties of (5S,6R)-3-[(E)-5,8-dihydroxynon-3-enyl]-5,6-dihydroxy-2,6-dimethylcyclohex-2-en-1-one?
(5S,6R)-3-[(E)-5,8-dihydroxynon-3-enyl]-5,6-dihydroxy-2,6-dimethylcyclohex-2-en-1-one has a molecular weight of 312.41 g/mol, XLogP of 1.25, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-3-[(E)-5,8-dihydroxynon-3-enyl]-5,6-dihydroxy-2,6-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 170988922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).