(3S,6R,7S,8S)-1,3,7-trihydroxy-4,4,6,8,12-pentamethyltridec-12-en-5-one

C18H34O4 — CID 18393298

IUPAC(3S,6R,7S,8S)-1,3,7-trihydroxy-4,4,6,8,12-pentamethyltridec-12-en-5-one
SMILESC=C(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CCO
InChIInChI=1S/C18H34O4/c1-12(2)8-7-9-13(3)16(21)14(4)17(22)18(5,6)15(20)10-11-19/h13-16,19-21H,1,7-11H2,2-6H3/t13-,14+,15-,16-/m0/s1
InChIKeyADLOLDNFUSHTEF-FZKCQIBNSA-N
MW314.47 g/mol
LogP2.70
Rot. Bonds11

About (3S,6R,7S,8S)-1,3,7-trihydroxy-4,4,6,8,12-pentamethyltridec-12-en-5-one

(3S,6R,7S,8S)-1,3,7-trihydroxy-4,4,6,8,12-pentamethyltridec-12-en-5-one (PubChem CID 18393298) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is (3S,6R,7S,8S)-1,3,7-trihydroxy-4,4,6,8,12-pentamethyltridec-12-en-5-one.

Molecular Properties

Compound Name(3S,6R,7S,8S)-1,3,7-trihydroxy-4,4,6,8,12-pentamethyltridec-12-en-5-one
PubChem CID18393298
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Name(3S,6R,7S,8S)-1,3,7-trihydroxy-4,4,6,8,12-pentamethyltridec-12-en-5-one
SMILESC=C(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CCO
InChIInChI=1S/C18H34O4/c1-12(2)8-7-9-13(3)16(21)14(4)17(22)18(5,6)15(20)10-11-19/h13-16,19-21H,1,7-11H2,2-6H3/t13-,14+,15-,16-/m0/s1
InChIKeyADLOLDNFUSHTEF-FZKCQIBNSA-N
XLogP2.70
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 52.70
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 (3S,6R,7S,8S)-1,3,7-trihydroxy-4,4,6,8,12-pentamethyltridec-12-en-5-one?
The IUPAC name of (3S,6R,7S,8S)-1,3,7-trihydroxy-4,4,6,8,12-pentamethyltridec-12-en-5-one (CID 18393298) is (3S,6R,7S,8S)-1,3,7-trihydroxy-4,4,6,8,12-pentamethyltridec-12-en-5-one.
What is the SMILES notation for (3S,6R,7S,8S)-1,3,7-trihydroxy-4,4,6,8,12-pentamethyltridec-12-en-5-one?
The canonical SMILES for (3S,6R,7S,8S)-1,3,7-trihydroxy-4,4,6,8,12-pentamethyltridec-12-en-5-one is C=C(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CCO.
What is the InChIKey of (3S,6R,7S,8S)-1,3,7-trihydroxy-4,4,6,8,12-pentamethyltridec-12-en-5-one?
The InChIKey is ADLOLDNFUSHTEF-FZKCQIBNSA-N. The full InChI is InChI=1S/C18H34O4/c1-12(2)8-7-9-13(3)16(21)14(4)17(22)18(5,6)15(20)10-11-19/h13-16,19-21H,1,7-11H2,2-6H3/t13-,14+,15-,16-/m0/s1.
What are the key properties of (3S,6R,7S,8S)-1,3,7-trihydroxy-4,4,6,8,12-pentamethyltridec-12-en-5-one?
(3S,6R,7S,8S)-1,3,7-trihydroxy-4,4,6,8,12-pentamethyltridec-12-en-5-one has a molecular weight of 314.47 g/mol, XLogP of 2.70, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,7S,8S)-1,3,7-trihydroxy-4,4,6,8,12-pentamethyltridec-12-en-5-one is sourced from PubChem (CID 18393298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).