(4aR,5R,7aS)-7a-methyl-3-propan-2-ylidene-5-prop-1-en-2-yl-4a,5,6,7-tetrahydro-4H-cyclopenta[b]pyran-2-one

C15H22O2 — CID 163003672

IUPAC(4aR,5R,7aS)-7a-methyl-3-propan-2-ylidene-5-prop-1-en-2-yl-4a,5,6,7-tetrahydro-4H-cyclopenta[b]pyran-2-one
SMILESC=C(C)[C@@H]1CC[C@]2(C)OC(=O)C(=C(C)C)C[C@H]12
InChIInChI=1S/C15H22O2/c1-9(2)11-6-7-15(5)13(11)8-12(10(3)4)14(16)17-15/h11,13H,1,6-8H2,2-5H3/t11-,13+,15-/m0/s1
InChIKeyZZEKLJSJUUZCFB-LNSITVRQSA-N
MW234.34 g/mol
LogP3.63
Rot. Bonds1

About (4aR,5R,7aS)-7a-methyl-3-propan-2-ylidene-5-prop-1-en-2-yl-4a,5,6,7-tetrahydro-4H-cyclopenta[b]pyran-2-one

(4aR,5R,7aS)-7a-methyl-3-propan-2-ylidene-5-prop-1-en-2-yl-4a,5,6,7-tetrahydro-4H-cyclopenta[b]pyran-2-one (PubChem CID 163003672) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (4aR,5R,7aS)-7a-methyl-3-propan-2-ylidene-5-prop-1-en-2-yl-4a,5,6,7-tetrahydro-4H-cyclopenta[b]pyran-2-one.

Molecular Properties

Compound Name(4aR,5R,7aS)-7a-methyl-3-propan-2-ylidene-5-prop-1-en-2-yl-4a,5,6,7-tetrahydro-4H-cyclopenta[b]pyran-2-one
PubChem CID163003672
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(4aR,5R,7aS)-7a-methyl-3-propan-2-ylidene-5-prop-1-en-2-yl-4a,5,6,7-tetrahydro-4H-cyclopenta[b]pyran-2-one
SMILESC=C(C)[C@@H]1CC[C@]2(C)OC(=O)C(=C(C)C)C[C@H]12
InChIInChI=1S/C15H22O2/c1-9(2)11-6-7-15(5)13(11)8-12(10(3)4)14(16)17-15/h11,13H,1,6-8H2,2-5H3/t11-,13+,15-/m0/s1
InChIKeyZZEKLJSJUUZCFB-LNSITVRQSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4aR,5R,7aS)-7a-methyl-3-propan-2-ylidene-5-prop-1-en-2-yl-4a,5,6,7-tetrahydro-4H-cyclopenta[b]pyran-2-one with MolForge

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Related Compounds

Curcumanolide A
CID 14191393
Curcumanolides A
CID 10014272
Gajutsulactone A
CID 10263441
Curcumanolides B
CID 14191394
Caulolactone B
CID 71720006
Capillosanane Q
CID 73349164
(4aS,7S,7aS)-4,7-dimethyl-7a-(3-methyl-2-oxobut-3-enyl)-4a,5,6,7-tetrahydrocyclopenta[b]pyran-2-one
CID 145950778
(4aS,7S,7aS)-4,7-dimethyl-7a-(3-methyl-2-oxobutyl)-4a,5,6,7-tetrahydrocyclopenta[b]pyran-2-one
CID 145954316
(4aS,5S,7aS)-7a-methyl-3-propan-2-ylidene-5-prop-1-en-2-yl-4a,5,6,7-tetrahydro-4H-cyclopenta[b]pyran-2-one
CID 10354015
(4aR,5S,7aS)-7a-methyl-3-propan-2-ylidene-5-prop-1-en-2-yl-4a,5,6,7-tetrahydro-4H-cyclopenta[b]pyran-2-one
CID 163003671
curcuzedoalide B
CID 177827640
(1R,4S,4aR,7R,7aS)-1-(cyclopenten-1-yl)-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
CID 14866902

Frequently Asked Questions

What is the IUPAC name of (4aR,5R,7aS)-7a-methyl-3-propan-2-ylidene-5-prop-1-en-2-yl-4a,5,6,7-tetrahydro-4H-cyclopenta[b]pyran-2-one?
The IUPAC name of (4aR,5R,7aS)-7a-methyl-3-propan-2-ylidene-5-prop-1-en-2-yl-4a,5,6,7-tetrahydro-4H-cyclopenta[b]pyran-2-one (CID 163003672) is (4aR,5R,7aS)-7a-methyl-3-propan-2-ylidene-5-prop-1-en-2-yl-4a,5,6,7-tetrahydro-4H-cyclopenta[b]pyran-2-one.
What is the SMILES notation for (4aR,5R,7aS)-7a-methyl-3-propan-2-ylidene-5-prop-1-en-2-yl-4a,5,6,7-tetrahydro-4H-cyclopenta[b]pyran-2-one?
The canonical SMILES for (4aR,5R,7aS)-7a-methyl-3-propan-2-ylidene-5-prop-1-en-2-yl-4a,5,6,7-tetrahydro-4H-cyclopenta[b]pyran-2-one is C=C(C)[C@@H]1CC[C@]2(C)OC(=O)C(=C(C)C)C[C@H]12.
What is the InChIKey of (4aR,5R,7aS)-7a-methyl-3-propan-2-ylidene-5-prop-1-en-2-yl-4a,5,6,7-tetrahydro-4H-cyclopenta[b]pyran-2-one?
The InChIKey is ZZEKLJSJUUZCFB-LNSITVRQSA-N. The full InChI is InChI=1S/C15H22O2/c1-9(2)11-6-7-15(5)13(11)8-12(10(3)4)14(16)17-15/h11,13H,1,6-8H2,2-5H3/t11-,13+,15-/m0/s1.
What are the key properties of (4aR,5R,7aS)-7a-methyl-3-propan-2-ylidene-5-prop-1-en-2-yl-4a,5,6,7-tetrahydro-4H-cyclopenta[b]pyran-2-one?
(4aR,5R,7aS)-7a-methyl-3-propan-2-ylidene-5-prop-1-en-2-yl-4a,5,6,7-tetrahydro-4H-cyclopenta[b]pyran-2-one has a molecular weight of 234.34 g/mol, XLogP of 3.63, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5R,7aS)-7a-methyl-3-propan-2-ylidene-5-prop-1-en-2-yl-4a,5,6,7-tetrahydro-4H-cyclopenta[b]pyran-2-one is sourced from PubChem (CID 163003672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).