[(2S,6R)-2-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-6-yl]methyl butanoate

C17H24O4 — CID 44376021

IUPAC[(2S,6R)-2-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-6-yl]methyl butanoate
SMILESCCCC(=O)OC[C@@H]1C(=O)C=C[C@H](O1)C2CCCC=C2C
InChIInChI=1S/C17H24O4/c1-3-6-17(19)20-11-16-14(18)9-10-15(21-16)13-8-5-4-7-12(13)2/h7,9-10,13,15-16H,3-6,8,11H2,1-2H3/t13?,15-,16+/m0/s1
InChIKeyWSVDRCANNYMDHI-PXWJKWRZSA-N
MW292.40 g/mol
LogP2.60
Rot. Bonds6

About [(2S,6R)-2-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-6-yl]methyl butanoate

[(2S,6R)-2-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-6-yl]methyl butanoate (PubChem CID 44376021) has the molecular formula C17H24O4 and a molecular weight of 292.40 g/mol. Its IUPAC name is [(2S,6R)-2-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-6-yl]methyl butanoate.

Molecular Properties

Compound Name[(2S,6R)-2-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-6-yl]methyl butanoate
PubChem CID44376021
Molecular FormulaC17H24O4
Molecular Weight292.40 g/mol
Exact Mass292.17
IUPAC Name[(2S,6R)-2-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-6-yl]methyl butanoate
SMILESCCCC(=O)OC[C@@H]1C(=O)C=C[C@H](O1)C2CCCC=C2C
InChIInChI=1S/C17H24O4/c1-3-6-17(19)20-11-16-14(18)9-10-15(21-16)13-8-5-4-7-12(13)2/h7,9-10,13,15-16H,3-6,8,11H2,1-2H3/t13?,15-,16+/m0/s1
InChIKeyWSVDRCANNYMDHI-PXWJKWRZSA-N
XLogP2.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity450

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S,6R)-2-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-6-yl]methyl butanoate with MolForge

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Launch Full Analysis

Related Compounds

Kcg 1
CID 126411
Kcg 10
CID 126849
[(2S,6R)-2-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-6-yl]methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 44376036
(2S,6R)-6-(hydroxymethyl)-2-(2-methylcyclohex-2-en-1-yl)-2H-pyran-5-one
CID 15024580
[(2S,6R)-2-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-6-yl]methyl acetate
CID 44376039
[(2S,6R)-2-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-6-yl]methyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 44376052
[(2S,6R)-2-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-6-yl]methyl (Z)-octadec-9-enoate
CID 44376078
[(2R,6R)-2-(cyclohexen-1-ylmethyl)-5-oxo-2H-pyran-6-yl]methyl (Z)-octadec-9-enoate
CID 44376218
[(2R,6R)-2-(cyclohexen-1-ylmethyl)-5-oxo-2H-pyran-6-yl]methyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 44376482
[(2R,6R)-2-(cyclohexen-1-ylmethyl)-5-oxo-2H-pyran-6-yl]methyl butanoate
CID 44376483
[(3S,4S,5R)-5-acetyloxy-3-[(E)-2-methylbut-2-enoyl]oxy-6-oxo-4-propan-2-ylcyclohexen-1-yl]methyl (E)-2-methylbut-2-enoate
CID 14589112
[(Z,3S)-2,6-dimethyl-4-oxo-9-(5-oxo-2H-furan-3-yl)non-5-en-3-yl] acetate
CID 162890296

Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-2-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-6-yl]methyl butanoate?
The IUPAC name of [(2S,6R)-2-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-6-yl]methyl butanoate (CID 44376021) is [(2S,6R)-2-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-6-yl]methyl butanoate.
What is the SMILES notation for [(2S,6R)-2-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-6-yl]methyl butanoate?
The canonical SMILES for [(2S,6R)-2-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-6-yl]methyl butanoate is CCCC(=O)OC[C@@H]1C(=O)C=C[C@H](O1)C2CCCC=C2C.
What is the InChIKey of [(2S,6R)-2-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-6-yl]methyl butanoate?
The InChIKey is WSVDRCANNYMDHI-PXWJKWRZSA-N. The full InChI is InChI=1S/C17H24O4/c1-3-6-17(19)20-11-16-14(18)9-10-15(21-16)13-8-5-4-7-12(13)2/h7,9-10,13,15-16H,3-6,8,11H2,1-2H3/t13?,15-,16+/m0/s1.
What are the key properties of [(2S,6R)-2-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-6-yl]methyl butanoate?
[(2S,6R)-2-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-6-yl]methyl butanoate has a molecular weight of 292.40 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-2-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-6-yl]methyl butanoate is sourced from PubChem (CID 44376021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).