(3aS,6R,6aR)-6a-(1,3-dioxolan-2-ylmethyl)-3,3,6-trimethyl-3a,4,5,6-tetrahydrocyclopenta[c]furan-1-one

C14H22O4 — CID 56595625

IUPAC(3aS,6R,6aR)-6a-(1,3-dioxolan-2-ylmethyl)-3,3,6-trimethyl-3a,4,5,6-tetrahydrocyclopenta[c]furan-1-one
SMILESC[C@@H]1CC[C@@H]2C(C)(C)OC(=O)[C@]12CC1OCCO1
InChIInChI=1S/C14H22O4/c1-9-4-5-10-13(2,3)18-12(15)14(9,10)8-11-16-6-7-17-11/h9-11H,4-8H2,1-3H3/t9-,10-,14-/m1/s1
InChIKeyUWGSZHVCXDNLPD-GPCCPHFNSA-N
MW254.33 g/mol
LogP2.12
Rot. Bonds2

About (3aS,6R,6aR)-6a-(1,3-dioxolan-2-ylmethyl)-3,3,6-trimethyl-3a,4,5,6-tetrahydrocyclopenta[c]furan-1-one

(3aS,6R,6aR)-6a-(1,3-dioxolan-2-ylmethyl)-3,3,6-trimethyl-3a,4,5,6-tetrahydrocyclopenta[c]furan-1-one (PubChem CID 56595625) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is (3aS,6R,6aR)-6a-(1,3-dioxolan-2-ylmethyl)-3,3,6-trimethyl-3a,4,5,6-tetrahydrocyclopenta[c]furan-1-one.

Molecular Properties

Compound Name(3aS,6R,6aR)-6a-(1,3-dioxolan-2-ylmethyl)-3,3,6-trimethyl-3a,4,5,6-tetrahydrocyclopenta[c]furan-1-one
PubChem CID56595625
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name(3aS,6R,6aR)-6a-(1,3-dioxolan-2-ylmethyl)-3,3,6-trimethyl-3a,4,5,6-tetrahydrocyclopenta[c]furan-1-one
SMILESC[C@@H]1CC[C@@H]2C(C)(C)OC(=O)[C@]12CC1OCCO1
InChIInChI=1S/C14H22O4/c1-9-4-5-10-13(2,3)18-12(15)14(9,10)8-11-16-6-7-17-11/h9-11H,4-8H2,1-3H3/t9-,10-,14-/m1/s1
InChIKeyUWGSZHVCXDNLPD-GPCCPHFNSA-N
XLogP2.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,6R,6aR)-6a-(1,3-dioxolan-2-ylmethyl)-3,3,6-trimethyl-3a,4,5,6-tetrahydrocyclopenta[c]furan-1-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

methyl (1R,2R,5R)-1-(1,3-dioxolan-2-ylmethyl)-2-methyl-5-propan-2-ylcyclopentane-1-carboxylate
CID 56595628
ethyl 4-[(3aR,4S,6aS)-4-methyl-3,3a,5,6a-tetrahydro-2H-furo[2,3-b]furan-4-yl]butanoate
CID 134963780
(1R,3aS,5R,6aR)-5-(2-methoxyethoxymethoxy)-1-(3-methoxypropyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one
CID 10040592
6a-(1,3-dioxolan-2-yl)-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 23316694
(1R,8S,10S)-10,11,11-trimethyl-5,7-dioxatricyclo[6.3.0.02,6]undecan-4-one
CID 58592214
(3aR,4S,5R)-4-(1,3-dioxolan-2-yl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 59909458
[(1S,3S,4R,6S,9S,10R,11R)-1,9-dimethyl-7-oxo-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-yl] acetate
CID 10587948
[(3aR,4R,5S,6aR)-3-methoxy-3a-methyl-4-(2-oxopropyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl] acetate
CID 10858549
ethyl 2-[(1R,2S,4S,6S,7R,8S,10S)-4,8-diethoxy-3,9-dioxatricyclo[5.2.1.02,6]decan-10-yl]acetate
CID 10892396
ethyl 2-[(1R,2S,6S,7R,10R)-4-ethoxy-8-oxo-3,9-dioxatricyclo[5.2.1.02,6]decan-10-yl]acetate
CID 10934959
[(3aR,4S,5S,6aR)-3-methoxy-3a-methyl-4-(2-oxopropyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl] acetate
CID 11011055
ethyl 2-[(1R,2S,4S,6S,7R,8S,10R)-4,8-diethoxy-3,9-dioxatricyclo[5.2.1.02,6]decan-10-yl]acetate
CID 11067004

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aR)-6a-(1,3-dioxolan-2-ylmethyl)-3,3,6-trimethyl-3a,4,5,6-tetrahydrocyclopenta[c]furan-1-one?
The IUPAC name of (3aS,6R,6aR)-6a-(1,3-dioxolan-2-ylmethyl)-3,3,6-trimethyl-3a,4,5,6-tetrahydrocyclopenta[c]furan-1-one (CID 56595625) is (3aS,6R,6aR)-6a-(1,3-dioxolan-2-ylmethyl)-3,3,6-trimethyl-3a,4,5,6-tetrahydrocyclopenta[c]furan-1-one.
What is the SMILES notation for (3aS,6R,6aR)-6a-(1,3-dioxolan-2-ylmethyl)-3,3,6-trimethyl-3a,4,5,6-tetrahydrocyclopenta[c]furan-1-one?
The canonical SMILES for (3aS,6R,6aR)-6a-(1,3-dioxolan-2-ylmethyl)-3,3,6-trimethyl-3a,4,5,6-tetrahydrocyclopenta[c]furan-1-one is C[C@@H]1CC[C@@H]2C(C)(C)OC(=O)[C@]12CC1OCCO1.
What is the InChIKey of (3aS,6R,6aR)-6a-(1,3-dioxolan-2-ylmethyl)-3,3,6-trimethyl-3a,4,5,6-tetrahydrocyclopenta[c]furan-1-one?
The InChIKey is UWGSZHVCXDNLPD-GPCCPHFNSA-N. The full InChI is InChI=1S/C14H22O4/c1-9-4-5-10-13(2,3)18-12(15)14(9,10)8-11-16-6-7-17-11/h9-11H,4-8H2,1-3H3/t9-,10-,14-/m1/s1.
What are the key properties of (3aS,6R,6aR)-6a-(1,3-dioxolan-2-ylmethyl)-3,3,6-trimethyl-3a,4,5,6-tetrahydrocyclopenta[c]furan-1-one?
(3aS,6R,6aR)-6a-(1,3-dioxolan-2-ylmethyl)-3,3,6-trimethyl-3a,4,5,6-tetrahydrocyclopenta[c]furan-1-one has a molecular weight of 254.33 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aR)-6a-(1,3-dioxolan-2-ylmethyl)-3,3,6-trimethyl-3a,4,5,6-tetrahydrocyclopenta[c]furan-1-one is sourced from PubChem (CID 56595625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).