(1R,3S,6R,7aR)-3-ethenyl-1,4-dimethyl-6-propan-2-yl-3,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-5-one

C15H22O2 — CID 11470346

IUPAC(1R,3S,6R,7aR)-3-ethenyl-1,4-dimethyl-6-propan-2-yl-3,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-5-one
SMILESC=C[C@@H]1O[C@H](C)[C@@H]2C[C@H](C(C)C)C(=O)C2=C1C
InChIInChI=1S/C15H22O2/c1-6-13-9(4)14-12(10(5)17-13)7-11(8(2)3)15(14)16/h6,8,10-13H,1,7H2,2-5H3/t10-,11-,12+,13+/m1/s1
InChIKeyHMUZLZVXSNTNFV-NDBYEHHHSA-N
MW234.34 g/mol
LogP3.14
Rot. Bonds2

About (1R,3S,6R,7aR)-3-ethenyl-1,4-dimethyl-6-propan-2-yl-3,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-5-one

(1R,3S,6R,7aR)-3-ethenyl-1,4-dimethyl-6-propan-2-yl-3,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-5-one (PubChem CID 11470346) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (1R,3S,6R,7aR)-3-ethenyl-1,4-dimethyl-6-propan-2-yl-3,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-5-one.

Molecular Properties

Compound Name(1R,3S,6R,7aR)-3-ethenyl-1,4-dimethyl-6-propan-2-yl-3,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-5-one
PubChem CID11470346
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(1R,3S,6R,7aR)-3-ethenyl-1,4-dimethyl-6-propan-2-yl-3,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-5-one
SMILESC=C[C@@H]1O[C@H](C)[C@@H]2C[C@H](C(C)C)C(=O)C2=C1C
InChIInChI=1S/C15H22O2/c1-6-13-9(4)14-12(10(5)17-13)7-11(8(2)3)15(14)16/h6,8,10-13H,1,7H2,2-5H3/t10-,11-,12+,13+/m1/s1
InChIKeyHMUZLZVXSNTNFV-NDBYEHHHSA-N
XLogP3.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,3S,6R,7aR)-3-ethenyl-1,4-dimethyl-6-propan-2-yl-3,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-5-one with MolForge

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Related Compounds

Clavirolide B
CID 23426977
Clavirolide D
CID 23426979
Clavulactone
CID 44567097
[(1S,3S,3aR,4S)-3-acetyl-7-methyl-6-oxo-4-propan-2-yl-1,2,3,3a,4,5-hexahydroinden-1-yl] (Z)-2-methylbut-2-enoate
CID 14164888
(1S,3R,7Z,10S,17S)-3,7,10,14-tetramethyl-16-oxatricyclo[8.6.1.013,17]heptadeca-7,13-diene-5,15-dione
CID 101372774
(1S,3R,6Z,10S,17S)-3,7,10,14-tetramethyl-16-oxatricyclo[8.6.1.013,17]heptadeca-6,13-diene-5,15-dione
CID 101372776
(1S,3R,10S,17S)-3,10,14-trimethyl-7-methylidene-16-oxatricyclo[8.6.1.013,17]heptadec-13-ene-5,15-dione
CID 101372777
(1R,3S,6E,10R,17S)-3,7,10,14-tetramethyl-16-oxatricyclo[8.6.1.013,17]heptadeca-6,13-diene-5,15-dione
CID 166633932
(1R,3S,6Z,10R,17S)-3,7,10,14-tetramethyl-16-oxatricyclo[8.6.1.013,17]heptadeca-6,13-diene-5,12,15-trione
CID 166635341
(1R,3S,10R,17S)-3,10,14-trimethyl-7-methylidene-16-oxatricyclo[8.6.1.013,17]heptadec-13-ene-5,15-dione
CID 23426980
(3S,4R,7R,10S,13S)-4,12,12-trimethyl-8-methylidene-11-oxatetracyclo[8.5.1.03,7.013,16]hexadec-1(16)-en-15-one
CID 11022499
(3S,3aR,6S)-3-ethenyl-6-methoxy-3-methyl-3a,4,5,6-tetrahydropentalen-2-one
CID 11183141

Frequently Asked Questions

What is the IUPAC name of (1R,3S,6R,7aR)-3-ethenyl-1,4-dimethyl-6-propan-2-yl-3,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-5-one?
The IUPAC name of (1R,3S,6R,7aR)-3-ethenyl-1,4-dimethyl-6-propan-2-yl-3,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-5-one (CID 11470346) is (1R,3S,6R,7aR)-3-ethenyl-1,4-dimethyl-6-propan-2-yl-3,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-5-one.
What is the SMILES notation for (1R,3S,6R,7aR)-3-ethenyl-1,4-dimethyl-6-propan-2-yl-3,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-5-one?
The canonical SMILES for (1R,3S,6R,7aR)-3-ethenyl-1,4-dimethyl-6-propan-2-yl-3,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-5-one is C=C[C@@H]1O[C@H](C)[C@@H]2C[C@H](C(C)C)C(=O)C2=C1C.
What is the InChIKey of (1R,3S,6R,7aR)-3-ethenyl-1,4-dimethyl-6-propan-2-yl-3,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-5-one?
The InChIKey is HMUZLZVXSNTNFV-NDBYEHHHSA-N. The full InChI is InChI=1S/C15H22O2/c1-6-13-9(4)14-12(10(5)17-13)7-11(8(2)3)15(14)16/h6,8,10-13H,1,7H2,2-5H3/t10-,11-,12+,13+/m1/s1.
What are the key properties of (1R,3S,6R,7aR)-3-ethenyl-1,4-dimethyl-6-propan-2-yl-3,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-5-one?
(1R,3S,6R,7aR)-3-ethenyl-1,4-dimethyl-6-propan-2-yl-3,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-5-one has a molecular weight of 234.34 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,6R,7aR)-3-ethenyl-1,4-dimethyl-6-propan-2-yl-3,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-5-one is sourced from PubChem (CID 11470346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).