(3aR,4R,6aR)-4-ethenyl-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one

C15H24O4 — CID 164730640

IUPAC(3aR,4R,6aR)-4-ethenyl-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one
SMILESC=C[C@@]1(COC(C)(C)C)CC(=O)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C15H24O4/c1-7-15(9-17-13(2,3)4)8-10(16)11-12(15)19-14(5,6)18-11/h7,11-12H,1,8-9H2,2-6H3/t11-,12-,15-/m0/s1
InChIKeyLKUJPHSMPSUZIU-HUBLWGQQSA-N
MW268.35 g/mol
LogP2.47
Rot. Bonds3

About (3aR,4R,6aR)-4-ethenyl-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one

(3aR,4R,6aR)-4-ethenyl-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one (PubChem CID 164730640) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is (3aR,4R,6aR)-4-ethenyl-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one.

Molecular Properties

Compound Name(3aR,4R,6aR)-4-ethenyl-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one
PubChem CID164730640
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name(3aR,4R,6aR)-4-ethenyl-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one
SMILESC=C[C@@]1(COC(C)(C)C)CC(=O)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C15H24O4/c1-7-15(9-17-13(2,3)4)8-10(16)11-12(15)19-14(5,6)18-11/h7,11-12H,1,8-9H2,2-6H3/t11-,12-,15-/m0/s1
InChIKeyLKUJPHSMPSUZIU-HUBLWGQQSA-N
XLogP2.47
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,4R,6aR)-4-ethenyl-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-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

4-ethenyl-2,2,4-trimethyl-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one
CID 138755863
2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
CID 76803060
(3aR,4R,6S,6aS)-4-ethenyl-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4-(trityloxymethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole
CID 155164854
(3aR,6S,7S,7aR)-7-methoxy-2,2-dimethyl-6-prop-2-enyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one
CID 153365008
(3aS,6S,6aS)-6-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 10954196
(3aS,4R,6aR)-4-hydroxy-2,2-dimethyl-4-(phenylsulfanylmethyl)-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one
CID 101130625
(3'R,4R)-6-methoxy-2,2-dimethyl-3'-[(2-methylpropan-2-yl)oxy]spiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one
CID 167191425
tert-butyl (3aS,5S,6S,6aS)-2,2-dimethyl-4-oxo-6-[(E)-prop-1-enyl]-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-5-carboxylate
CID 134832471
tert-butyl (3aS,4S,6R,6aR)-4-ethenyl-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 139825775
[(3aS,4S,6R,6aR)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] methanesulfonate
CID 87409490
(3aS,6S,6aS)-6-(2-tert-butylsilyloxypropan-2-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
CID 99960782
(1S,2R,6R,8S,10S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-9-one
CID 101194126

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6aR)-4-ethenyl-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one?
The IUPAC name of (3aR,4R,6aR)-4-ethenyl-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one (CID 164730640) is (3aR,4R,6aR)-4-ethenyl-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one.
What is the SMILES notation for (3aR,4R,6aR)-4-ethenyl-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one?
The canonical SMILES for (3aR,4R,6aR)-4-ethenyl-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one is C=C[C@@]1(COC(C)(C)C)CC(=O)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of (3aR,4R,6aR)-4-ethenyl-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one?
The InChIKey is LKUJPHSMPSUZIU-HUBLWGQQSA-N. The full InChI is InChI=1S/C15H24O4/c1-7-15(9-17-13(2,3)4)8-10(16)11-12(15)19-14(5,6)18-11/h7,11-12H,1,8-9H2,2-6H3/t11-,12-,15-/m0/s1.
What are the key properties of (3aR,4R,6aR)-4-ethenyl-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one?
(3aR,4R,6aR)-4-ethenyl-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one has a molecular weight of 268.35 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6aR)-4-ethenyl-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one is sourced from PubChem (CID 164730640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).