[(2S,3S)-3-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxiran-2-yl]methanol

C20H34O2 — CID 58630885

IUPAC[(2S,3S)-3-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxiran-2-yl]methanol
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)O[C@H]1CO
InChIInChI=1S/C20H34O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-20(5)19(15-21)22-20/h9,11,13,19,21H,6-8,10,12,14-15H2,1-5H3/b17-11+,18-13+/t19-,20-/m0/s1
InChIKeyKUTOPTZTLUYSRG-ZPAKIHHWSA-N
MW306.49 g/mol
LogP5.34
Rot. Bonds10

About [(2S,3S)-3-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxiran-2-yl]methanol

[(2S,3S)-3-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxiran-2-yl]methanol (PubChem CID 58630885) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is [(2S,3S)-3-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxiran-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3S)-3-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxiran-2-yl]methanol
PubChem CID58630885
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name[(2S,3S)-3-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxiran-2-yl]methanol
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)O[C@H]1CO
InChIInChI=1S/C20H34O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-20(5)19(15-21)22-20/h9,11,13,19,21H,6-8,10,12,14-15H2,1-5H3/b17-11+,18-13+/t19-,20-/m0/s1
InChIKeyKUTOPTZTLUYSRG-ZPAKIHHWSA-N
XLogP5.34
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.49
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxiran-2-yl]methanol?
The IUPAC name of [(2S,3S)-3-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxiran-2-yl]methanol (CID 58630885) is [(2S,3S)-3-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxiran-2-yl]methanol.
What is the SMILES notation for [(2S,3S)-3-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxiran-2-yl]methanol?
The canonical SMILES for [(2S,3S)-3-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxiran-2-yl]methanol is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)O[C@H]1CO.
What is the InChIKey of [(2S,3S)-3-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxiran-2-yl]methanol?
The InChIKey is KUTOPTZTLUYSRG-ZPAKIHHWSA-N. The full InChI is InChI=1S/C20H34O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-20(5)19(15-21)22-20/h9,11,13,19,21H,6-8,10,12,14-15H2,1-5H3/b17-11+,18-13+/t19-,20-/m0/s1.
What are the key properties of [(2S,3S)-3-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxiran-2-yl]methanol?
[(2S,3S)-3-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxiran-2-yl]methanol has a molecular weight of 306.49 g/mol, XLogP of 5.34, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxiran-2-yl]methanol is sourced from PubChem (CID 58630885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).