(4aR,7aR)-6-propan-2-ylidene-3,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran-1-one

C11H16O2 — CID 22215760

IUPAC(4aR,7aR)-6-propan-2-ylidene-3,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran-1-one
SMILESCC(C)=C1C[C@@H]2CCOC(=O)[C@@H]2C1
InChIInChI=1S/C11H16O2/c1-7(2)9-5-8-3-4-13-11(12)10(8)6-9/h8,10H,3-6H2,1-2H3/t8-,10+/m0/s1
InChIKeyRAVZNIJPWUYZHM-WCBMZHEXSA-N
MW180.25 g/mol
LogP2.30
Rot. Bonds

About (4aR,7aR)-6-propan-2-ylidene-3,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran-1-one

(4aR,7aR)-6-propan-2-ylidene-3,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran-1-one (PubChem CID 22215760) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (4aR,7aR)-6-propan-2-ylidene-3,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran-1-one.

Molecular Properties

Compound Name(4aR,7aR)-6-propan-2-ylidene-3,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran-1-one
PubChem CID22215760
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(4aR,7aR)-6-propan-2-ylidene-3,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran-1-one
SMILESCC(C)=C1C[C@@H]2CCOC(=O)[C@@H]2C1
InChIInChI=1S/C11H16O2/c1-7(2)9-5-8-3-4-13-11(12)10(8)6-9/h8,10H,3-6H2,1-2H3/t8-,10+/m0/s1
InChIKeyRAVZNIJPWUYZHM-WCBMZHEXSA-N
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-5-yl) 2-methylprop-2-enoate
CID 22168872
(1R,8R,13S,20R)-3,6,15,18-tetraoxatricyclo[18.4.0.08,13]tetracosane-2,7,14,19-tetrone
CID 7052269
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(3S)-2-oxooxolan-3-yl]carbamate
CID 11781588
5-hydroxy-5-methyl-3,4,4a,6,7,7a-hexahydrocyclopenta[c]pyran-1-one
CID 22168792
8-methyl-3-oxabicyclo[4.2.1]nonan-2-one
CID 123395559
(3R,4S)-4-hydroxy-3-methyloxan-2-one
CID 10654248
3,4-dimethyloxan-2-one
CID 13200721
ethane;(2-oxooxolan-3-yl) 2-methylprop-2-enoate
CID 143365262
2-(2-oxooxolan-3-yl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 59045947
3-prop-1-en-2-yloxyoxolan-2-one
CID 145146780
(6S)-7-propan-2-ylidene-3-oxa-1-azabicyclo[4.1.0]heptan-2-one
CID 102448101
(1R,23R)-25,26-dimethyl-3,6,9,12,15,18,21-heptaoxabicyclo[21.4.0]heptacos-25-ene-2,22-dione
CID 102240987

Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-6-propan-2-ylidene-3,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran-1-one?
The IUPAC name of (4aR,7aR)-6-propan-2-ylidene-3,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran-1-one (CID 22215760) is (4aR,7aR)-6-propan-2-ylidene-3,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran-1-one.
What is the SMILES notation for (4aR,7aR)-6-propan-2-ylidene-3,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran-1-one?
The canonical SMILES for (4aR,7aR)-6-propan-2-ylidene-3,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran-1-one is CC(C)=C1C[C@@H]2CCOC(=O)[C@@H]2C1.
What is the InChIKey of (4aR,7aR)-6-propan-2-ylidene-3,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran-1-one?
The InChIKey is RAVZNIJPWUYZHM-WCBMZHEXSA-N. The full InChI is InChI=1S/C11H16O2/c1-7(2)9-5-8-3-4-13-11(12)10(8)6-9/h8,10H,3-6H2,1-2H3/t8-,10+/m0/s1.
What are the key properties of (4aR,7aR)-6-propan-2-ylidene-3,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran-1-one?
(4aR,7aR)-6-propan-2-ylidene-3,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran-1-one has a molecular weight of 180.25 g/mol, XLogP of 2.30, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-6-propan-2-ylidene-3,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran-1-one is sourced from PubChem (CID 22215760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).