(2R,3S)-3-hydroxy-3-methyl-2-[(1E,3E,5R,7E,9E,11S)-5,7,11-trimethyltrideca-1,3,7,9-tetraenyl]-2H-pyran-6-one

C22H32O3 — CID 139589863

IUPAC(2R,3S)-3-hydroxy-3-methyl-2-[(1E,3E,5R,7E,9E,11S)-5,7,11-trimethyltrideca-1,3,7,9-tetraenyl]-2H-pyran-6-one
SMILESCC[C@H](C)/C=C/C=C(\C)C[C@@H](C)/C=C/C=C/[C@H]1OC(=O)C=C[C@]1(C)O
InChIInChI=1S/C22H32O3/c1-6-17(2)11-9-12-19(4)16-18(3)10-7-8-13-20-22(5,24)15-14-21(23)25-20/h7-15,17-18,20,24H,6,16H2,1-5H3/b10-7+,11-9+,13-8+,19-12+/t17-,18-,20+,22-/m0/s1
InChIKeyTZKWUDHMMMXQDI-UIUNBINMSA-N
MW344.50 g/mol
LogP4.91
Rot. Bonds8

About (2R,3S)-3-hydroxy-3-methyl-2-[(1E,3E,5R,7E,9E,11S)-5,7,11-trimethyltrideca-1,3,7,9-tetraenyl]-2H-pyran-6-one

(2R,3S)-3-hydroxy-3-methyl-2-[(1E,3E,5R,7E,9E,11S)-5,7,11-trimethyltrideca-1,3,7,9-tetraenyl]-2H-pyran-6-one (PubChem CID 139589863) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is (2R,3S)-3-hydroxy-3-methyl-2-[(1E,3E,5R,7E,9E,11S)-5,7,11-trimethyltrideca-1,3,7,9-tetraenyl]-2H-pyran-6-one.

Molecular Properties

Compound Name(2R,3S)-3-hydroxy-3-methyl-2-[(1E,3E,5R,7E,9E,11S)-5,7,11-trimethyltrideca-1,3,7,9-tetraenyl]-2H-pyran-6-one
PubChem CID139589863
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name(2R,3S)-3-hydroxy-3-methyl-2-[(1E,3E,5R,7E,9E,11S)-5,7,11-trimethyltrideca-1,3,7,9-tetraenyl]-2H-pyran-6-one
SMILESCC[C@H](C)/C=C/C=C(\C)C[C@@H](C)/C=C/C=C/[C@H]1OC(=O)C=C[C@]1(C)O
InChIInChI=1S/C22H32O3/c1-6-17(2)11-9-12-19(4)16-18(3)10-7-8-13-20-22(5,24)15-14-21(23)25-20/h7-15,17-18,20,24H,6,16H2,1-5H3/b10-7+,11-9+,13-8+,19-12+/t17-,18-,20+,22-/m0/s1
InChIKeyTZKWUDHMMMXQDI-UIUNBINMSA-N
XLogP4.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-hydroxy-3-methyl-2-[(1E,3E,5R,7E,9E,11S)-5,7,11-trimethyltrideca-1,3,7,9-tetraenyl]-2H-pyran-6-one?
The IUPAC name of (2R,3S)-3-hydroxy-3-methyl-2-[(1E,3E,5R,7E,9E,11S)-5,7,11-trimethyltrideca-1,3,7,9-tetraenyl]-2H-pyran-6-one (CID 139589863) is (2R,3S)-3-hydroxy-3-methyl-2-[(1E,3E,5R,7E,9E,11S)-5,7,11-trimethyltrideca-1,3,7,9-tetraenyl]-2H-pyran-6-one.
What is the SMILES notation for (2R,3S)-3-hydroxy-3-methyl-2-[(1E,3E,5R,7E,9E,11S)-5,7,11-trimethyltrideca-1,3,7,9-tetraenyl]-2H-pyran-6-one?
The canonical SMILES for (2R,3S)-3-hydroxy-3-methyl-2-[(1E,3E,5R,7E,9E,11S)-5,7,11-trimethyltrideca-1,3,7,9-tetraenyl]-2H-pyran-6-one is CC[C@H](C)/C=C/C=C(\C)C[C@@H](C)/C=C/C=C/[C@H]1OC(=O)C=C[C@]1(C)O.
What is the InChIKey of (2R,3S)-3-hydroxy-3-methyl-2-[(1E,3E,5R,7E,9E,11S)-5,7,11-trimethyltrideca-1,3,7,9-tetraenyl]-2H-pyran-6-one?
The InChIKey is TZKWUDHMMMXQDI-UIUNBINMSA-N. The full InChI is InChI=1S/C22H32O3/c1-6-17(2)11-9-12-19(4)16-18(3)10-7-8-13-20-22(5,24)15-14-21(23)25-20/h7-15,17-18,20,24H,6,16H2,1-5H3/b10-7+,11-9+,13-8+,19-12+/t17-,18-,20+,22-/m0/s1.
What are the key properties of (2R,3S)-3-hydroxy-3-methyl-2-[(1E,3E,5R,7E,9E,11S)-5,7,11-trimethyltrideca-1,3,7,9-tetraenyl]-2H-pyran-6-one?
(2R,3S)-3-hydroxy-3-methyl-2-[(1E,3E,5R,7E,9E,11S)-5,7,11-trimethyltrideca-1,3,7,9-tetraenyl]-2H-pyran-6-one has a molecular weight of 344.50 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-hydroxy-3-methyl-2-[(1E,3E,5R,7E,9E,11S)-5,7,11-trimethyltrideca-1,3,7,9-tetraenyl]-2H-pyran-6-one is sourced from PubChem (CID 139589863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).