(1R,4aS)-1-but-3-enoxy-7-methyl-3,4,4a,5-tetrahydro-1H-cyclopenta[c]pyran-6-one

C13H18O3 — CID 10955151

IUPAC(1R,4aS)-1-but-3-enoxy-7-methyl-3,4,4a,5-tetrahydro-1H-cyclopenta[c]pyran-6-one
SMILESC=CCCO[C@@H]1OCC[C@H]2CC(=O)C(C)=C21
InChIInChI=1S/C13H18O3/c1-3-4-6-15-13-12-9(2)11(14)8-10(12)5-7-16-13/h3,10,13H,1,4-8H2,2H3/t10-,13+/m0/s1
InChIKeyDEZQZTYOXMCOLS-GXFFZTMASA-N
MW222.28 g/mol
LogP2.23
Rot. Bonds4

About (1R,4aS)-1-but-3-enoxy-7-methyl-3,4,4a,5-tetrahydro-1H-cyclopenta[c]pyran-6-one

(1R,4aS)-1-but-3-enoxy-7-methyl-3,4,4a,5-tetrahydro-1H-cyclopenta[c]pyran-6-one (PubChem CID 10955151) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (1R,4aS)-1-but-3-enoxy-7-methyl-3,4,4a,5-tetrahydro-1H-cyclopenta[c]pyran-6-one.

Molecular Properties

Compound Name(1R,4aS)-1-but-3-enoxy-7-methyl-3,4,4a,5-tetrahydro-1H-cyclopenta[c]pyran-6-one
PubChem CID10955151
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(1R,4aS)-1-but-3-enoxy-7-methyl-3,4,4a,5-tetrahydro-1H-cyclopenta[c]pyran-6-one
SMILESC=CCCO[C@@H]1OCC[C@H]2CC(=O)C(C)=C21
InChIInChI=1S/C13H18O3/c1-3-4-6-15-13-12-9(2)11(14)8-10(12)5-7-16-13/h3,10,13H,1,4-8H2,2H3/t10-,13+/m0/s1
InChIKeyDEZQZTYOXMCOLS-GXFFZTMASA-N
XLogP2.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,4aS)-1-but-3-enoxy-7-trimethylsilyl-3,4,4a,5-tetrahydro-1H-cyclopenta[c]pyran-6-one
CID 11437465
3-[(E)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentan-1-one
CID 13327632
2-[(E)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentan-1-one
CID 15179025
2-Methyl-4-(oxan-2-yloxymethyl)cyclohex-2-en-1-one
CID 9991203
[(2E)-2-[(4S,6R)-6-methoxy-4-(3-oxobutyl)oxan-3-ylidene]ethyl] acetate
CID 10516187
(3R,6aS)-4-methyl-3-prop-2-enoxy-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
CID 11435486
(1S,3S,4Z,4aS,7Z,11aR)-1,3-dimethoxy-4-[(E)-4-methoxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-9-one
CID 24851290
1,3-dimethoxy-4-(4-methoxy-4-methylpent-2-enylidene)-7-methyl-11-methylidene-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-9-one
CID 74332978
(3S,6aR)-4-methyl-3-prop-2-enoxy-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
CID 102396835
(1S,4aR)-1-but-3-enoxy-7-trimethylsilyl-3,4,4a,5-tetrahydro-1H-cyclopenta[c]pyran-6-one
CID 102396838
(1S,3S,4aS,7Z,11aR)-1,3-dimethoxy-4-[(E)-4-methoxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-9-one
CID 162957788
(2E,5R,6E,10E)-3,7,11-trimethyl-5-(oxan-2-yloxy)-14-prop-1-en-2-ylcyclotetradeca-2,6,10-trien-1-one
CID 177600792

Frequently Asked Questions

What is the IUPAC name of (1R,4aS)-1-but-3-enoxy-7-methyl-3,4,4a,5-tetrahydro-1H-cyclopenta[c]pyran-6-one?
The IUPAC name of (1R,4aS)-1-but-3-enoxy-7-methyl-3,4,4a,5-tetrahydro-1H-cyclopenta[c]pyran-6-one (CID 10955151) is (1R,4aS)-1-but-3-enoxy-7-methyl-3,4,4a,5-tetrahydro-1H-cyclopenta[c]pyran-6-one.
What is the SMILES notation for (1R,4aS)-1-but-3-enoxy-7-methyl-3,4,4a,5-tetrahydro-1H-cyclopenta[c]pyran-6-one?
The canonical SMILES for (1R,4aS)-1-but-3-enoxy-7-methyl-3,4,4a,5-tetrahydro-1H-cyclopenta[c]pyran-6-one is C=CCCO[C@@H]1OCC[C@H]2CC(=O)C(C)=C21.
What is the InChIKey of (1R,4aS)-1-but-3-enoxy-7-methyl-3,4,4a,5-tetrahydro-1H-cyclopenta[c]pyran-6-one?
The InChIKey is DEZQZTYOXMCOLS-GXFFZTMASA-N. The full InChI is InChI=1S/C13H18O3/c1-3-4-6-15-13-12-9(2)11(14)8-10(12)5-7-16-13/h3,10,13H,1,4-8H2,2H3/t10-,13+/m0/s1.
What are the key properties of (1R,4aS)-1-but-3-enoxy-7-methyl-3,4,4a,5-tetrahydro-1H-cyclopenta[c]pyran-6-one?
(1R,4aS)-1-but-3-enoxy-7-methyl-3,4,4a,5-tetrahydro-1H-cyclopenta[c]pyran-6-one has a molecular weight of 222.28 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS)-1-but-3-enoxy-7-methyl-3,4,4a,5-tetrahydro-1H-cyclopenta[c]pyran-6-one is sourced from PubChem (CID 10955151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).