(3S)-3-methyl-3-[(4S,8S)-4,8,12-trimethyltridecyl]-2H-pyran-6-one

C22H40O2 — CID 162885178

IUPAC(3S)-3-methyl-3-[(4S,8S)-4,8,12-trimethyltridecyl]-2H-pyran-6-one
SMILESCC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@]1(C)C=CC(=O)OC1
InChIInChI=1S/C22H40O2/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-15-22(5)16-14-21(23)24-17-22/h14,16,18-20H,6-13,15,17H2,1-5H3/t19-,20-,22-/m0/s1
InChIKeyPDFUYNQQCGLVBA-ONTIZHBOSA-N
MW336.56 g/mol
LogP6.54
Rot. Bonds12

About (3S)-3-methyl-3-[(4S,8S)-4,8,12-trimethyltridecyl]-2H-pyran-6-one

(3S)-3-methyl-3-[(4S,8S)-4,8,12-trimethyltridecyl]-2H-pyran-6-one (PubChem CID 162885178) has the molecular formula C22H40O2 and a molecular weight of 336.56 g/mol. Its IUPAC name is (3S)-3-methyl-3-[(4S,8S)-4,8,12-trimethyltridecyl]-2H-pyran-6-one.

Molecular Properties

Compound Name(3S)-3-methyl-3-[(4S,8S)-4,8,12-trimethyltridecyl]-2H-pyran-6-one
PubChem CID162885178
Molecular FormulaC22H40O2
Molecular Weight336.56 g/mol
Exact Mass336.30
IUPAC Name(3S)-3-methyl-3-[(4S,8S)-4,8,12-trimethyltridecyl]-2H-pyran-6-one
SMILESCC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@]1(C)C=CC(=O)OC1
InChIInChI=1S/C22H40O2/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-15-22(5)16-14-21(23)24-17-22/h14,16,18-20H,6-13,15,17H2,1-5H3/t19-,20-,22-/m0/s1
InChIKeyPDFUYNQQCGLVBA-ONTIZHBOSA-N
XLogP6.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.56
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-3-[(4S,8S)-4,8,12-trimethyltridecyl]-2H-pyran-6-one?
The IUPAC name of (3S)-3-methyl-3-[(4S,8S)-4,8,12-trimethyltridecyl]-2H-pyran-6-one (CID 162885178) is (3S)-3-methyl-3-[(4S,8S)-4,8,12-trimethyltridecyl]-2H-pyran-6-one.
What is the SMILES notation for (3S)-3-methyl-3-[(4S,8S)-4,8,12-trimethyltridecyl]-2H-pyran-6-one?
The canonical SMILES for (3S)-3-methyl-3-[(4S,8S)-4,8,12-trimethyltridecyl]-2H-pyran-6-one is CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@]1(C)C=CC(=O)OC1.
What is the InChIKey of (3S)-3-methyl-3-[(4S,8S)-4,8,12-trimethyltridecyl]-2H-pyran-6-one?
The InChIKey is PDFUYNQQCGLVBA-ONTIZHBOSA-N. The full InChI is InChI=1S/C22H40O2/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-15-22(5)16-14-21(23)24-17-22/h14,16,18-20H,6-13,15,17H2,1-5H3/t19-,20-,22-/m0/s1.
What are the key properties of (3S)-3-methyl-3-[(4S,8S)-4,8,12-trimethyltridecyl]-2H-pyran-6-one?
(3S)-3-methyl-3-[(4S,8S)-4,8,12-trimethyltridecyl]-2H-pyran-6-one has a molecular weight of 336.56 g/mol, XLogP of 6.54, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-3-[(4S,8S)-4,8,12-trimethyltridecyl]-2H-pyran-6-one is sourced from PubChem (CID 162885178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).