(E,4S,5S,8S,9R)-5,8,9-trihydroxy-4,8-dimethyldec-6-en-3-one

C12H22O4 — CID 146682843

IUPAC(E,4S,5S,8S,9R)-5,8,9-trihydroxy-4,8-dimethyldec-6-en-3-one
SMILESCCC(=O)[C@@H](C)[C@@H](O)/C=C/[C@](C)(O)[C@@H](C)O
InChIInChI=1S/C12H22O4/c1-5-10(14)8(2)11(15)6-7-12(4,16)9(3)13/h6-9,11,13,15-16H,5H2,1-4H3/b7-6+/t8-,9-,11+,12+/m1/s1
InChIKeyARSRADVFWDFHKN-DHHUEORBSA-N
MW230.30 g/mol
LogP0.65
Rot. Bonds6

About (E,4S,5S,8S,9R)-5,8,9-trihydroxy-4,8-dimethyldec-6-en-3-one

(E,4S,5S,8S,9R)-5,8,9-trihydroxy-4,8-dimethyldec-6-en-3-one (PubChem CID 146682843) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is (E,4S,5S,8S,9R)-5,8,9-trihydroxy-4,8-dimethyldec-6-en-3-one.

Molecular Properties

Compound Name(E,4S,5S,8S,9R)-5,8,9-trihydroxy-4,8-dimethyldec-6-en-3-one
PubChem CID146682843
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name(E,4S,5S,8S,9R)-5,8,9-trihydroxy-4,8-dimethyldec-6-en-3-one
SMILESCCC(=O)[C@@H](C)[C@@H](O)/C=C/[C@](C)(O)[C@@H](C)O
InChIInChI=1S/C12H22O4/c1-5-10(14)8(2)11(15)6-7-12(4,16)9(3)13/h6-9,11,13,15-16H,5H2,1-4H3/b7-6+/t8-,9-,11+,12+/m1/s1
InChIKeyARSRADVFWDFHKN-DHHUEORBSA-N
XLogP0.65
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,4S,5S,8S,9R)-5,8,9-trihydroxy-4,8-dimethyldec-6-en-3-one?
The IUPAC name of (E,4S,5S,8S,9R)-5,8,9-trihydroxy-4,8-dimethyldec-6-en-3-one (CID 146682843) is (E,4S,5S,8S,9R)-5,8,9-trihydroxy-4,8-dimethyldec-6-en-3-one.
What is the SMILES notation for (E,4S,5S,8S,9R)-5,8,9-trihydroxy-4,8-dimethyldec-6-en-3-one?
The canonical SMILES for (E,4S,5S,8S,9R)-5,8,9-trihydroxy-4,8-dimethyldec-6-en-3-one is CCC(=O)[C@@H](C)[C@@H](O)/C=C/[C@](C)(O)[C@@H](C)O.
What is the InChIKey of (E,4S,5S,8S,9R)-5,8,9-trihydroxy-4,8-dimethyldec-6-en-3-one?
The InChIKey is ARSRADVFWDFHKN-DHHUEORBSA-N. The full InChI is InChI=1S/C12H22O4/c1-5-10(14)8(2)11(15)6-7-12(4,16)9(3)13/h6-9,11,13,15-16H,5H2,1-4H3/b7-6+/t8-,9-,11+,12+/m1/s1.
What are the key properties of (E,4S,5S,8S,9R)-5,8,9-trihydroxy-4,8-dimethyldec-6-en-3-one?
(E,4S,5S,8S,9R)-5,8,9-trihydroxy-4,8-dimethyldec-6-en-3-one has a molecular weight of 230.30 g/mol, XLogP of 0.65, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S,5S,8S,9R)-5,8,9-trihydroxy-4,8-dimethyldec-6-en-3-one is sourced from PubChem (CID 146682843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).