(3aR,5S,8bS)-5-hydroxy-8,8-dimethyl-3a,4,5,6,7,8b-hexahydro-3H-indeno[1,2-b]furan-2-one

C13H18O3 — CID 10900204

IUPAC(3aR,5S,8bS)-5-hydroxy-8,8-dimethyl-3a,4,5,6,7,8b-hexahydro-3H-indeno[1,2-b]furan-2-one
SMILESCC1(C)CC[C@H](O)C2=C1[C@H]1OC(=O)C[C@H]1C2
InChIInChI=1S/C13H18O3/c1-13(2)4-3-9(14)8-5-7-6-10(15)16-12(7)11(8)13/h7,9,12,14H,3-6H2,1-2H3/t7-,9+,12+/m1/s1
InChIKeyFVBRMDCANIBWHE-FDOIEUKUSA-N
MW222.28 g/mol
LogP1.80
Rot. Bonds

About (3aR,5S,8bS)-5-hydroxy-8,8-dimethyl-3a,4,5,6,7,8b-hexahydro-3H-indeno[1,2-b]furan-2-one

(3aR,5S,8bS)-5-hydroxy-8,8-dimethyl-3a,4,5,6,7,8b-hexahydro-3H-indeno[1,2-b]furan-2-one (PubChem CID 10900204) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (3aR,5S,8bS)-5-hydroxy-8,8-dimethyl-3a,4,5,6,7,8b-hexahydro-3H-indeno[1,2-b]furan-2-one.

Molecular Properties

Compound Name(3aR,5S,8bS)-5-hydroxy-8,8-dimethyl-3a,4,5,6,7,8b-hexahydro-3H-indeno[1,2-b]furan-2-one
PubChem CID10900204
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(3aR,5S,8bS)-5-hydroxy-8,8-dimethyl-3a,4,5,6,7,8b-hexahydro-3H-indeno[1,2-b]furan-2-one
SMILESCC1(C)CC[C@H](O)C2=C1[C@H]1OC(=O)C[C@H]1C2
InChIInChI=1S/C13H18O3/c1-13(2)4-3-9(14)8-5-7-6-10(15)16-12(7)11(8)13/h7,9,12,14H,3-6H2,1-2H3/t7-,9+,12+/m1/s1
InChIKeyFVBRMDCANIBWHE-FDOIEUKUSA-N
XLogP1.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aR,5S,8bS)-5-hydroxy-8,8-dimethyl-3a,4,5,6,7,8b-hexahydro-3H-indeno[1,2-b]furan-2-one with MolForge

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Launch Full Analysis

Related Compounds

(8,8-dimethyl-2-oxo-3a,4,5,6,7,8b-hexahydro-3H-indeno[1,2-b]furan-5-yl) acetate
CID 613722
(3E,3aR,5S,8bS)-5-hydroxy-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one
CID 5281396
5,6-dihydroxy-6-methyl-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 130142453
(3aS,7aS)-3,3a,4,5,6,7a-hexahydro-1-benzofuran-2,7-dione
CID 131019876
(3aS,8S,8bR)-8-methyl-3,3a,4,5,6,7,8,8b-octahydroindeno[1,2-b]furan-2-one
CID 11063257
(3aR,5S,7aS)-5-hydroxy-6-methyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one
CID 10583223
(4aR,7R,7aR)-7-hydroxy-7-methyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one
CID 10964936
2,3,4,4-tetramethylcyclohex-2-en-1-ol
CID 21015437
(1R,2R,6S,9S,10S,13R)-9,13-dimethyl-3,14-dioxatetracyclo[8.4.0.01,13.02,6]tetradecan-4-one
CID 139048929
6-hydroxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one
CID 85416030
(3aS,5R,6S,6aR)-5,6-dihydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 130757545
[(5S,8bS)-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-2-oxo-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-5-yl] acetate
CID 123365222

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,8bS)-5-hydroxy-8,8-dimethyl-3a,4,5,6,7,8b-hexahydro-3H-indeno[1,2-b]furan-2-one?
The IUPAC name of (3aR,5S,8bS)-5-hydroxy-8,8-dimethyl-3a,4,5,6,7,8b-hexahydro-3H-indeno[1,2-b]furan-2-one (CID 10900204) is (3aR,5S,8bS)-5-hydroxy-8,8-dimethyl-3a,4,5,6,7,8b-hexahydro-3H-indeno[1,2-b]furan-2-one.
What is the SMILES notation for (3aR,5S,8bS)-5-hydroxy-8,8-dimethyl-3a,4,5,6,7,8b-hexahydro-3H-indeno[1,2-b]furan-2-one?
The canonical SMILES for (3aR,5S,8bS)-5-hydroxy-8,8-dimethyl-3a,4,5,6,7,8b-hexahydro-3H-indeno[1,2-b]furan-2-one is CC1(C)CC[C@H](O)C2=C1[C@H]1OC(=O)C[C@H]1C2.
What is the InChIKey of (3aR,5S,8bS)-5-hydroxy-8,8-dimethyl-3a,4,5,6,7,8b-hexahydro-3H-indeno[1,2-b]furan-2-one?
The InChIKey is FVBRMDCANIBWHE-FDOIEUKUSA-N. The full InChI is InChI=1S/C13H18O3/c1-13(2)4-3-9(14)8-5-7-6-10(15)16-12(7)11(8)13/h7,9,12,14H,3-6H2,1-2H3/t7-,9+,12+/m1/s1.
What are the key properties of (3aR,5S,8bS)-5-hydroxy-8,8-dimethyl-3a,4,5,6,7,8b-hexahydro-3H-indeno[1,2-b]furan-2-one?
(3aR,5S,8bS)-5-hydroxy-8,8-dimethyl-3a,4,5,6,7,8b-hexahydro-3H-indeno[1,2-b]furan-2-one has a molecular weight of 222.28 g/mol, XLogP of 1.80, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,8bS)-5-hydroxy-8,8-dimethyl-3a,4,5,6,7,8b-hexahydro-3H-indeno[1,2-b]furan-2-one is sourced from PubChem (CID 10900204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).