4-hydroxy-3,5-dimethyl-6-[(Z,4S,6S,8S)-4,6,8-trimethylundec-2-en-2-yl]pyran-2-one

C21H34O3 — CID 54704234

IUPAC4-hydroxy-3,5-dimethyl-6-[(Z,4S,6S,8S)-4,6,8-trimethylundec-2-en-2-yl]pyran-2-one
SMILESCCC[C@H](C)C[C@H](C)C[C@H](C)/C=C(/C)c1oc(=O)c(C)c(O)c1C
InChIInChI=1S/C21H34O3/c1-8-9-13(2)10-14(3)11-15(4)12-16(5)20-17(6)19(22)18(7)21(23)24-20/h12-15,22H,8-11H2,1-7H3/b16-12-/t13-,14-,15-/m0/s1
InChIKeyIPVYZLACGWVYRC-LDHUZMSNSA-N
MW334.50 g/mol
LogP5.85
Rot. Bonds8

About 4-hydroxy-3,5-dimethyl-6-[(Z,4S,6S,8S)-4,6,8-trimethylundec-2-en-2-yl]pyran-2-one

4-hydroxy-3,5-dimethyl-6-[(Z,4S,6S,8S)-4,6,8-trimethylundec-2-en-2-yl]pyran-2-one (PubChem CID 54704234) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is 4-hydroxy-3,5-dimethyl-6-[(Z,4S,6S,8S)-4,6,8-trimethylundec-2-en-2-yl]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3,5-dimethyl-6-[(Z,4S,6S,8S)-4,6,8-trimethylundec-2-en-2-yl]pyran-2-one
PubChem CID54704234
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name4-hydroxy-3,5-dimethyl-6-[(Z,4S,6S,8S)-4,6,8-trimethylundec-2-en-2-yl]pyran-2-one
SMILESCCC[C@H](C)C[C@H](C)C[C@H](C)/C=C(/C)c1oc(=O)c(C)c(O)c1C
InChIInChI=1S/C21H34O3/c1-8-9-13(2)10-14(3)11-15(4)12-16(5)20-17(6)19(22)18(7)21(23)24-20/h12-15,22H,8-11H2,1-7H3/b16-12-/t13-,14-,15-/m0/s1
InChIKeyIPVYZLACGWVYRC-LDHUZMSNSA-N
XLogP5.85
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3,5-dimethyl-6-[(Z,4S,6S,8S)-4,6,8-trimethylundec-2-en-2-yl]pyran-2-one?
The IUPAC name of 4-hydroxy-3,5-dimethyl-6-[(Z,4S,6S,8S)-4,6,8-trimethylundec-2-en-2-yl]pyran-2-one (CID 54704234) is 4-hydroxy-3,5-dimethyl-6-[(Z,4S,6S,8S)-4,6,8-trimethylundec-2-en-2-yl]pyran-2-one.
What is the SMILES notation for 4-hydroxy-3,5-dimethyl-6-[(Z,4S,6S,8S)-4,6,8-trimethylundec-2-en-2-yl]pyran-2-one?
The canonical SMILES for 4-hydroxy-3,5-dimethyl-6-[(Z,4S,6S,8S)-4,6,8-trimethylundec-2-en-2-yl]pyran-2-one is CCC[C@H](C)C[C@H](C)C[C@H](C)/C=C(/C)c1oc(=O)c(C)c(O)c1C.
What is the InChIKey of 4-hydroxy-3,5-dimethyl-6-[(Z,4S,6S,8S)-4,6,8-trimethylundec-2-en-2-yl]pyran-2-one?
The InChIKey is IPVYZLACGWVYRC-LDHUZMSNSA-N. The full InChI is InChI=1S/C21H34O3/c1-8-9-13(2)10-14(3)11-15(4)12-16(5)20-17(6)19(22)18(7)21(23)24-20/h12-15,22H,8-11H2,1-7H3/b16-12-/t13-,14-,15-/m0/s1.
What are the key properties of 4-hydroxy-3,5-dimethyl-6-[(Z,4S,6S,8S)-4,6,8-trimethylundec-2-en-2-yl]pyran-2-one?
4-hydroxy-3,5-dimethyl-6-[(Z,4S,6S,8S)-4,6,8-trimethylundec-2-en-2-yl]pyran-2-one has a molecular weight of 334.50 g/mol, XLogP of 5.85, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3,5-dimethyl-6-[(Z,4S,6S,8S)-4,6,8-trimethylundec-2-en-2-yl]pyran-2-one is sourced from PubChem (CID 54704234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).