(3S,3aS,5aR,8aR,8bS)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3a,5a,6,8a,8b-hexahydrofuro[3,4-g][2]benzofuran-1,8-dione

C15H18O6 — CID 11323854

IUPAC(3S,3aS,5aR,8aR,8bS)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3a,5a,6,8a,8b-hexahydrofuro[3,4-g][2]benzofuran-1,8-dione
SMILESCC1(C)OC[C@H]([C@H]2OC(=O)[C@H]3[C@@H]2C=C[C@H]2COC(=O)[C@@H]32)O1
InChIInChI=1S/C15H18O6/c1-15(2)19-6-9(21-15)12-8-4-3-7-5-18-13(16)10(7)11(8)14(17)20-12/h3-4,7-12H,5-6H2,1-2H3/t7-,8-,9+,10+,11-,12-/m0/s1
InChIKeyFSYHHZOTUWLCQL-URIQBSJHSA-N
MW294.30 g/mol
LogP0.65
Rot. Bonds1

About (3S,3aS,5aR,8aR,8bS)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3a,5a,6,8a,8b-hexahydrofuro[3,4-g][2]benzofuran-1,8-dione

(3S,3aS,5aR,8aR,8bS)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3a,5a,6,8a,8b-hexahydrofuro[3,4-g][2]benzofuran-1,8-dione (PubChem CID 11323854) has the molecular formula C15H18O6 and a molecular weight of 294.30 g/mol. Its IUPAC name is (3S,3aS,5aR,8aR,8bS)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3a,5a,6,8a,8b-hexahydrofuro[3,4-g][2]benzofuran-1,8-dione.

Molecular Properties

Compound Name(3S,3aS,5aR,8aR,8bS)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3a,5a,6,8a,8b-hexahydrofuro[3,4-g][2]benzofuran-1,8-dione
PubChem CID11323854
Molecular FormulaC15H18O6
Molecular Weight294.30 g/mol
Exact Mass294.11
IUPAC Name(3S,3aS,5aR,8aR,8bS)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3a,5a,6,8a,8b-hexahydrofuro[3,4-g][2]benzofuran-1,8-dione
SMILESCC1(C)OC[C@H]([C@H]2OC(=O)[C@H]3[C@@H]2C=C[C@H]2COC(=O)[C@@H]32)O1
InChIInChI=1S/C15H18O6/c1-15(2)19-6-9(21-15)12-8-4-3-7-5-18-13(16)10(7)11(8)14(17)20-12/h3-4,7-12H,5-6H2,1-2H3/t7-,8-,9+,10+,11-,12-/m0/s1
InChIKeyFSYHHZOTUWLCQL-URIQBSJHSA-N
XLogP0.65
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,3aS,5aR,8aR,8bS)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3a,5a,6,8a,8b-hexahydrofuro[3,4-g][2]benzofuran-1,8-dione 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

(5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,4-dihydroxyoxolan-2-one
CID 59875119
(6S,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 90733947
(3R,5S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,4-dihydroxyoxolan-2-one
CID 71146583
(3aS,6R,6aR)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 7107167
(4S,5S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,4-dihydroxyoxolan-2-one
CID 45039607
(3aR,4R,7R,7aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one
CID 14466796
(3S,4S,7S,10S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6-dioxa-1-azatricyclo[5.2.1.04,10]decan-5-one
CID 101394621
(3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyoxolane-2,4-dione
CID 51575377
[(3aR,4R,7R,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] methanesulfonate
CID 11122112
7-hydroxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 537482
(4aR,7R,7aR)-7-hydroxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 53362287
2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-2H-furan-5-one
CID 14525638

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,5aR,8aR,8bS)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3a,5a,6,8a,8b-hexahydrofuro[3,4-g][2]benzofuran-1,8-dione?
The IUPAC name of (3S,3aS,5aR,8aR,8bS)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3a,5a,6,8a,8b-hexahydrofuro[3,4-g][2]benzofuran-1,8-dione (CID 11323854) is (3S,3aS,5aR,8aR,8bS)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3a,5a,6,8a,8b-hexahydrofuro[3,4-g][2]benzofuran-1,8-dione.
What is the SMILES notation for (3S,3aS,5aR,8aR,8bS)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3a,5a,6,8a,8b-hexahydrofuro[3,4-g][2]benzofuran-1,8-dione?
The canonical SMILES for (3S,3aS,5aR,8aR,8bS)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3a,5a,6,8a,8b-hexahydrofuro[3,4-g][2]benzofuran-1,8-dione is CC1(C)OC[C@H]([C@H]2OC(=O)[C@H]3[C@@H]2C=C[C@H]2COC(=O)[C@@H]32)O1.
What is the InChIKey of (3S,3aS,5aR,8aR,8bS)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3a,5a,6,8a,8b-hexahydrofuro[3,4-g][2]benzofuran-1,8-dione?
The InChIKey is FSYHHZOTUWLCQL-URIQBSJHSA-N. The full InChI is InChI=1S/C15H18O6/c1-15(2)19-6-9(21-15)12-8-4-3-7-5-18-13(16)10(7)11(8)14(17)20-12/h3-4,7-12H,5-6H2,1-2H3/t7-,8-,9+,10+,11-,12-/m0/s1.
What are the key properties of (3S,3aS,5aR,8aR,8bS)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3a,5a,6,8a,8b-hexahydrofuro[3,4-g][2]benzofuran-1,8-dione?
(3S,3aS,5aR,8aR,8bS)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3a,5a,6,8a,8b-hexahydrofuro[3,4-g][2]benzofuran-1,8-dione has a molecular weight of 294.30 g/mol, XLogP of 0.65, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,5aR,8aR,8bS)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3a,5a,6,8a,8b-hexahydrofuro[3,4-g][2]benzofuran-1,8-dione is sourced from PubChem (CID 11323854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).