(4R,4aR,7S,7aR)-4-ethenyl-7-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one

C11H16O2 — CID 143708510

IUPAC(4R,4aR,7S,7aR)-4-ethenyl-7-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one
SMILESC=C[C@H]1COC(=O)[C@H]2[C@@H]1CC[C@@H]2C
InChIInChI=1S/C11H16O2/c1-3-8-6-13-11(12)10-7(2)4-5-9(8)10/h3,7-10H,1,4-6H2,2H3/t7-,8-,9+,10+/m0/s1
InChIKeyXUSPZRBSLGWGAS-AXTSPUMRSA-N
MW180.25 g/mol
LogP2.01
Rot. Bonds1

About (4R,4aR,7S,7aR)-4-ethenyl-7-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one

(4R,4aR,7S,7aR)-4-ethenyl-7-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one (PubChem CID 143708510) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (4R,4aR,7S,7aR)-4-ethenyl-7-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one.

Molecular Properties

Compound Name(4R,4aR,7S,7aR)-4-ethenyl-7-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one
PubChem CID143708510
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(4R,4aR,7S,7aR)-4-ethenyl-7-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one
SMILESC=C[C@H]1COC(=O)[C@H]2[C@@H]1CC[C@@H]2C
InChIInChI=1S/C11H16O2/c1-3-8-6-13-11(12)10-7(2)4-5-9(8)10/h3,7-10H,1,4-6H2,2H3/t7-,8-,9+,10+/m0/s1
InChIKeyXUSPZRBSLGWGAS-AXTSPUMRSA-N
XLogP2.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4R,4aR,7S,7aR)-4-ethenyl-7-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one with MolForge

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Related Compounds

(4S,4aS,7S)-7-ethyl-4-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one
CID 143708505
(9-ethoxy-3-oxo-4-oxatricyclo[5.2.2.02,6]undecan-8-yl) prop-2-enoate
CID 23594296
4,7-dimethyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
CID 549393
(7S,7aR)-7-methyl-4-methylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one
CID 90443773
(3S,4R,4aR,7S,7aR)-3-[[(3S,4R,4aR,7S,7aR)-4,7-dimethyl-1-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-3-yl]oxy]-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one
CID 14133662
5-ethenyl-3-hydroxy-4-prop-2-enyloxan-2-one
CID 130145291
(4S,5R)-4-ethenyl-5-methyl-1,3-oxazinan-2-one
CID 55288362
3,4-dimethyloxolan-2-one
CID 15090448
3-methyl-4-prop-1-enyloxolan-2-one
CID 123677303
CID 67472598
CID 67472598
(3aR,7S,7aS)-7-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 139266003
5-methyl-3-prop-2-enyloxan-2-one
CID 123319317

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,7S,7aR)-4-ethenyl-7-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one?
The IUPAC name of (4R,4aR,7S,7aR)-4-ethenyl-7-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one (CID 143708510) is (4R,4aR,7S,7aR)-4-ethenyl-7-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one.
What is the SMILES notation for (4R,4aR,7S,7aR)-4-ethenyl-7-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one?
The canonical SMILES for (4R,4aR,7S,7aR)-4-ethenyl-7-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one is C=C[C@H]1COC(=O)[C@H]2[C@@H]1CC[C@@H]2C.
What is the InChIKey of (4R,4aR,7S,7aR)-4-ethenyl-7-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one?
The InChIKey is XUSPZRBSLGWGAS-AXTSPUMRSA-N. The full InChI is InChI=1S/C11H16O2/c1-3-8-6-13-11(12)10-7(2)4-5-9(8)10/h3,7-10H,1,4-6H2,2H3/t7-,8-,9+,10+/m0/s1.
What are the key properties of (4R,4aR,7S,7aR)-4-ethenyl-7-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one?
(4R,4aR,7S,7aR)-4-ethenyl-7-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one has a molecular weight of 180.25 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,7S,7aR)-4-ethenyl-7-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one is sourced from PubChem (CID 143708510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).