(6E,10E)-13-[(2S,3S)-3-(hydroxymethyl)-2-methyloxiran-2-yl]-2,6,10-trimethyltrideca-2,6,10-trien-4-one

C20H32O3 — CID 163025588

IUPAC(6E,10E)-13-[(2S,3S)-3-(hydroxymethyl)-2-methyloxiran-2-yl]-2,6,10-trimethyltrideca-2,6,10-trien-4-one
SMILESCC(C)=CC(=O)C/C(C)=C/CC/C(C)=C/CC[C@]1(C)O[C@H]1CO
InChIInChI=1S/C20H32O3/c1-15(2)12-18(22)13-17(4)9-6-8-16(3)10-7-11-20(5)19(14-21)23-20/h9-10,12,19,21H,6-8,11,13-14H2,1-5H3/b16-10+,17-9+/t19-,20-/m0/s1
InChIKeyKHIGQKHDPOLRRR-GIRNQLJLSA-N
MW320.47 g/mol
LogP4.51
Rot. Bonds10

About (6E,10E)-13-[(2S,3S)-3-(hydroxymethyl)-2-methyloxiran-2-yl]-2,6,10-trimethyltrideca-2,6,10-trien-4-one

(6E,10E)-13-[(2S,3S)-3-(hydroxymethyl)-2-methyloxiran-2-yl]-2,6,10-trimethyltrideca-2,6,10-trien-4-one (PubChem CID 163025588) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (6E,10E)-13-[(2S,3S)-3-(hydroxymethyl)-2-methyloxiran-2-yl]-2,6,10-trimethyltrideca-2,6,10-trien-4-one.

Molecular Properties

Compound Name(6E,10E)-13-[(2S,3S)-3-(hydroxymethyl)-2-methyloxiran-2-yl]-2,6,10-trimethyltrideca-2,6,10-trien-4-one
PubChem CID163025588
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(6E,10E)-13-[(2S,3S)-3-(hydroxymethyl)-2-methyloxiran-2-yl]-2,6,10-trimethyltrideca-2,6,10-trien-4-one
SMILESCC(C)=CC(=O)C/C(C)=C/CC/C(C)=C/CC[C@]1(C)O[C@H]1CO
InChIInChI=1S/C20H32O3/c1-15(2)12-18(22)13-17(4)9-6-8-16(3)10-7-11-20(5)19(14-21)23-20/h9-10,12,19,21H,6-8,11,13-14H2,1-5H3/b16-10+,17-9+/t19-,20-/m0/s1
InChIKeyKHIGQKHDPOLRRR-GIRNQLJLSA-N
XLogP4.51
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6E,10E)-13-[(2S,3S)-3-(hydroxymethyl)-2-methyloxiran-2-yl]-2,6,10-trimethyltrideca-2,6,10-trien-4-one?
The IUPAC name of (6E,10E)-13-[(2S,3S)-3-(hydroxymethyl)-2-methyloxiran-2-yl]-2,6,10-trimethyltrideca-2,6,10-trien-4-one (CID 163025588) is (6E,10E)-13-[(2S,3S)-3-(hydroxymethyl)-2-methyloxiran-2-yl]-2,6,10-trimethyltrideca-2,6,10-trien-4-one.
What is the SMILES notation for (6E,10E)-13-[(2S,3S)-3-(hydroxymethyl)-2-methyloxiran-2-yl]-2,6,10-trimethyltrideca-2,6,10-trien-4-one?
The canonical SMILES for (6E,10E)-13-[(2S,3S)-3-(hydroxymethyl)-2-methyloxiran-2-yl]-2,6,10-trimethyltrideca-2,6,10-trien-4-one is CC(C)=CC(=O)C/C(C)=C/CC/C(C)=C/CC[C@]1(C)O[C@H]1CO.
What is the InChIKey of (6E,10E)-13-[(2S,3S)-3-(hydroxymethyl)-2-methyloxiran-2-yl]-2,6,10-trimethyltrideca-2,6,10-trien-4-one?
The InChIKey is KHIGQKHDPOLRRR-GIRNQLJLSA-N. The full InChI is InChI=1S/C20H32O3/c1-15(2)12-18(22)13-17(4)9-6-8-16(3)10-7-11-20(5)19(14-21)23-20/h9-10,12,19,21H,6-8,11,13-14H2,1-5H3/b16-10+,17-9+/t19-,20-/m0/s1.
What are the key properties of (6E,10E)-13-[(2S,3S)-3-(hydroxymethyl)-2-methyloxiran-2-yl]-2,6,10-trimethyltrideca-2,6,10-trien-4-one?
(6E,10E)-13-[(2S,3S)-3-(hydroxymethyl)-2-methyloxiran-2-yl]-2,6,10-trimethyltrideca-2,6,10-trien-4-one has a molecular weight of 320.47 g/mol, XLogP of 4.51, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,10E)-13-[(2S,3S)-3-(hydroxymethyl)-2-methyloxiran-2-yl]-2,6,10-trimethyltrideca-2,6,10-trien-4-one is sourced from PubChem (CID 163025588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).