4-(1,3-dioxolan-2-yl)-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

C12H18O3 — CID 22970222

IUPAC4-(1,3-dioxolan-2-yl)-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESCC1CC2CC(=O)CC2C1C1OCCO1
InChIInChI=1S/C12H18O3/c1-7-4-8-5-9(13)6-10(8)11(7)12-14-2-3-15-12/h7-8,10-12H,2-6H2,1H3
InChIKeyRVYLDZSCPNECTH-UHFFFAOYSA-N
MW210.27 g/mol
LogP1.61
Rot. Bonds1

About 4-(1,3-dioxolan-2-yl)-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

4-(1,3-dioxolan-2-yl)-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (PubChem CID 22970222) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 4-(1,3-dioxolan-2-yl)-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name4-(1,3-dioxolan-2-yl)-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
PubChem CID22970222
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name4-(1,3-dioxolan-2-yl)-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESCC1CC2CC(=O)CC2C1C1OCCO1
InChIInChI=1S/C12H18O3/c1-7-4-8-5-9(13)6-10(8)11(7)12-14-2-3-15-12/h7-8,10-12H,2-6H2,1H3
InChIKeyRVYLDZSCPNECTH-UHFFFAOYSA-N
XLogP1.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(1,3-dioxolan-2-yl)-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3'aR,6'aS)-hexahydro-1'H-spiro(1,3-dioxolane-2,2'-pentalen)-5'-one
CID 11030443
(3'S,3'aR,6'aR)-3'-methylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one
CID 11481005
(1r,4s)-2-((2,2,4-Trimethyl-3-oxocyclopentyl)methyl)-1,3-dioxolan
CID 15143303
(1r,4r)-2-((2,2,4-Trimethyl-3-oxocyclopentyl)methyl)-1,3-dioxolan
CID 15143304
3-[(1,3-Dioxolan-2-yl)methyl]-2,2,5-trimethylcyclopentan-1-one
CID 15143305
(3'aR,4'R,6'aS)-3'a-methyl-4'-propan-2-ylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-one
CID 53348444
1-[(1'R,3'aS,6'aS)-3'a,6'a-dimethylspiro[1,3-dioxolane-2,5'-2,3,4,6-tetrahydro-1H-pentalene]-1'-yl]ethanone
CID 54768334
(3'aR,4'R)-3'a-methyl-4'-propan-2-ylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-one
CID 134859077
(3R)-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]-2-pentylcyclopentan-1-one
CID 135039758
(1R,8R,11R)-3,3,11-Trimethyl-6,6-ethylenedioxybicyclo[6.3.0]undecan-2-one
CID 139057878
(3aS,4S,6aR)-4-(methoxymethoxymethyl)-4,6a-dimethyl-3,3a,5,6-tetrahydro-1H-pentalen-2-one
CID 162402683
(3aS,4R,6aR)-4-(methoxymethoxymethyl)-4,6a-dimethyl-3,3a,5,6-tetrahydro-1H-pentalen-2-one
CID 162402684

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxolan-2-yl)-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The IUPAC name of 4-(1,3-dioxolan-2-yl)-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (CID 22970222) is 4-(1,3-dioxolan-2-yl)-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.
What is the SMILES notation for 4-(1,3-dioxolan-2-yl)-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The canonical SMILES for 4-(1,3-dioxolan-2-yl)-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is CC1CC2CC(=O)CC2C1C1OCCO1.
What is the InChIKey of 4-(1,3-dioxolan-2-yl)-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The InChIKey is RVYLDZSCPNECTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-7-4-8-5-9(13)6-10(8)11(7)12-14-2-3-15-12/h7-8,10-12H,2-6H2,1H3.
What are the key properties of 4-(1,3-dioxolan-2-yl)-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
4-(1,3-dioxolan-2-yl)-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one has a molecular weight of 210.27 g/mol, XLogP of 1.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxolan-2-yl)-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is sourced from PubChem (CID 22970222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).