(3aS,8aR,8bR)-8a-hydroxy-8,8-dimethyl-3,3a,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one

C13H18O3 — CID 101036889

IUPAC(3aS,8aR,8bR)-8a-hydroxy-8,8-dimethyl-3,3a,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one
SMILESCC1(C)CCCC2=C[C@@H]3CC(=O)O[C@H]3[C@]21O
InChIInChI=1S/C13H18O3/c1-12(2)5-3-4-9-6-8-7-10(14)16-11(8)13(9,12)15/h6,8,11,15H,3-5,7H2,1-2H3/t8-,11-,13-/m1/s1
InChIKeyZGUFINPKTJPYSD-XTWCZFFVSA-N
MW222.28 g/mol
LogP1.80
Rot. Bonds

About (3aS,8aR,8bR)-8a-hydroxy-8,8-dimethyl-3,3a,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one

(3aS,8aR,8bR)-8a-hydroxy-8,8-dimethyl-3,3a,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one (PubChem CID 101036889) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (3aS,8aR,8bR)-8a-hydroxy-8,8-dimethyl-3,3a,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one.

Molecular Properties

Compound Name(3aS,8aR,8bR)-8a-hydroxy-8,8-dimethyl-3,3a,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one
PubChem CID101036889
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(3aS,8aR,8bR)-8a-hydroxy-8,8-dimethyl-3,3a,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one
SMILESCC1(C)CCCC2=C[C@@H]3CC(=O)O[C@H]3[C@]21O
InChIInChI=1S/C13H18O3/c1-12(2)5-3-4-9-6-8-7-10(14)16-11(8)13(9,12)15/h6,8,11,15H,3-5,7H2,1-2H3/t8-,11-,13-/m1/s1
InChIKeyZGUFINPKTJPYSD-XTWCZFFVSA-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'}

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Related Compounds

(3aR,8aS,8bR)-8a-hydroxy-8,8-dimethyl-3,3a,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one
CID 102243080
(3Z,3aR,8aS,8bS)-8a-hydroxy-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-5,6,7,8b-tetrahydro-3aH-indeno[1,2-b]furan-2-one
CID 154496131
(3aR,8aS,8bS)-8a-hydroxy-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-5,6,7,8b-tetrahydro-3aH-indeno[1,2-b]furan-2-one
CID 162962620
1,1,7,9a-tetramethyl-2,3,4,6,8,9-hexahydrobenzo[7]annulene-6,7-diol
CID 162943589
(3aR,5R,6aR)-5-hydroxy-6,6-dimethyl-5-propan-2-yl-3a,6a-dihydro-3H-furo[3,2-b]furan-2-one
CID 132550320
5,6-dihydroxy-6-methyl-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 130142453
(3aS,4aR,9aS)-4a-methyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 146847241
(1R,8S,9E,13S)-2,2-dimethyl-9-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-12-oxatetracyclo[6.4.1.01,6.010,13]tridec-6-en-11-one
CID 143088481
(2R)-2-hydroxy-2-methylcyclopentan-1-one
CID 13397596
(3aR,4aR,8aR,9aR)-8a-methyl-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2,5-dione
CID 10889494
methyl (4aS)-4,4-dimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalene-4a-carboxylate
CID 134858721
(3S,3aS,5aR,9aR,9bR)-9a-hydroxy-3,5a-dimethyl-9-methylidene-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 102078370

Frequently Asked Questions

What is the IUPAC name of (3aS,8aR,8bR)-8a-hydroxy-8,8-dimethyl-3,3a,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one?
The IUPAC name of (3aS,8aR,8bR)-8a-hydroxy-8,8-dimethyl-3,3a,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one (CID 101036889) is (3aS,8aR,8bR)-8a-hydroxy-8,8-dimethyl-3,3a,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one.
What is the SMILES notation for (3aS,8aR,8bR)-8a-hydroxy-8,8-dimethyl-3,3a,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one?
The canonical SMILES for (3aS,8aR,8bR)-8a-hydroxy-8,8-dimethyl-3,3a,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one is CC1(C)CCCC2=C[C@@H]3CC(=O)O[C@H]3[C@]21O.
What is the InChIKey of (3aS,8aR,8bR)-8a-hydroxy-8,8-dimethyl-3,3a,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one?
The InChIKey is ZGUFINPKTJPYSD-XTWCZFFVSA-N. The full InChI is InChI=1S/C13H18O3/c1-12(2)5-3-4-9-6-8-7-10(14)16-11(8)13(9,12)15/h6,8,11,15H,3-5,7H2,1-2H3/t8-,11-,13-/m1/s1.
What are the key properties of (3aS,8aR,8bR)-8a-hydroxy-8,8-dimethyl-3,3a,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one?
(3aS,8aR,8bR)-8a-hydroxy-8,8-dimethyl-3,3a,5,6,7,8b-hexahydroindeno[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 (3aS,8aR,8bR)-8a-hydroxy-8,8-dimethyl-3,3a,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one is sourced from PubChem (CID 101036889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).