(3aS,7S,7aR)-7-hydroxy-2,2,7-trimethylspiro[3,3a,4,7a-tetrahydroindene-6,1'-cyclopropane]-1,5-dione

C14H20O3 — CID 10513980

IUPAC(3aS,7S,7aR)-7-hydroxy-2,2,7-trimethylspiro[3,3a,4,7a-tetrahydroindene-6,1'-cyclopropane]-1,5-dione
SMILESCC1(C)C[C@H]2CC(=O)C3(CC3)[C@@](C)(O)[C@@H]2C1=O
InChIInChI=1S/C14H20O3/c1-12(2)7-8-6-9(15)14(4-5-14)13(3,17)10(8)11(12)16/h8,10,17H,4-7H2,1-3H3/t8-,10+,13+/m1/s1
InChIKeyRDXPIPGRZLPQFN-DVYJOKAKSA-N
MW236.31 g/mol
LogP1.72
Rot. Bonds

About (3aS,7S,7aR)-7-hydroxy-2,2,7-trimethylspiro[3,3a,4,7a-tetrahydroindene-6,1'-cyclopropane]-1,5-dione

(3aS,7S,7aR)-7-hydroxy-2,2,7-trimethylspiro[3,3a,4,7a-tetrahydroindene-6,1'-cyclopropane]-1,5-dione (PubChem CID 10513980) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (3aS,7S,7aR)-7-hydroxy-2,2,7-trimethylspiro[3,3a,4,7a-tetrahydroindene-6,1'-cyclopropane]-1,5-dione.

Molecular Properties

Compound Name(3aS,7S,7aR)-7-hydroxy-2,2,7-trimethylspiro[3,3a,4,7a-tetrahydroindene-6,1'-cyclopropane]-1,5-dione
PubChem CID10513980
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(3aS,7S,7aR)-7-hydroxy-2,2,7-trimethylspiro[3,3a,4,7a-tetrahydroindene-6,1'-cyclopropane]-1,5-dione
SMILESCC1(C)C[C@H]2CC(=O)C3(CC3)[C@@](C)(O)[C@@H]2C1=O
InChIInChI=1S/C14H20O3/c1-12(2)7-8-6-9(15)14(4-5-14)13(3,17)10(8)11(12)16/h8,10,17H,4-7H2,1-3H3/t8-,10+,13+/m1/s1
InChIKeyRDXPIPGRZLPQFN-DVYJOKAKSA-N
XLogP1.72
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,2S,6R,7R)-1,4,4-trimethylspiro[10-oxatricyclo[5.2.1.02,6]decane-9,1'-cyclopropane]-3,8-dione
CID 11791133
(1R,4R)-1,5-dimethylbicyclo[2.2.2]octan-2-one
CID 130834339
2,2,4,5-tetramethylcyclopentan-1-one
CID 13492787
6-hydroxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydro-3H-pentalen-1-one
CID 85299327
(2aS,4aS,7aS,7bR)-2a-hydroxy-6,6,7b-trimethyl-2,3,4,4a,7,7a-hexahydro-1H-cyclobuta[e]inden-5-one
CID 166438055
3,3-dimethyl-4-oxocyclopentane-1-carboxylic acid
CID 567708
(1R,4S)-7-chloro-1-methylbicyclo[2.2.1]heptan-2-one
CID 131025350
4,4,7,7-tetramethylbicyclo[4.1.0]heptan-3-one
CID 86146285
2-acetyl-4,4-dimethylcyclohexane-1,3-dione
CID 22648327
4-(2-hydroxypropan-2-yl)-2,2-dimethylcyclopentan-1-one
CID 130028968
(6R)-2,2,6-trimethylcyclohexane-1,4-dione
CID 10176229
2,2,6-trimethylcyclohexane-1,4-dione
CID 30181

Frequently Asked Questions

What is the IUPAC name of (3aS,7S,7aR)-7-hydroxy-2,2,7-trimethylspiro[3,3a,4,7a-tetrahydroindene-6,1'-cyclopropane]-1,5-dione?
The IUPAC name of (3aS,7S,7aR)-7-hydroxy-2,2,7-trimethylspiro[3,3a,4,7a-tetrahydroindene-6,1'-cyclopropane]-1,5-dione (CID 10513980) is (3aS,7S,7aR)-7-hydroxy-2,2,7-trimethylspiro[3,3a,4,7a-tetrahydroindene-6,1'-cyclopropane]-1,5-dione.
What is the SMILES notation for (3aS,7S,7aR)-7-hydroxy-2,2,7-trimethylspiro[3,3a,4,7a-tetrahydroindene-6,1'-cyclopropane]-1,5-dione?
The canonical SMILES for (3aS,7S,7aR)-7-hydroxy-2,2,7-trimethylspiro[3,3a,4,7a-tetrahydroindene-6,1'-cyclopropane]-1,5-dione is CC1(C)C[C@H]2CC(=O)C3(CC3)[C@@](C)(O)[C@@H]2C1=O.
What is the InChIKey of (3aS,7S,7aR)-7-hydroxy-2,2,7-trimethylspiro[3,3a,4,7a-tetrahydroindene-6,1'-cyclopropane]-1,5-dione?
The InChIKey is RDXPIPGRZLPQFN-DVYJOKAKSA-N. The full InChI is InChI=1S/C14H20O3/c1-12(2)7-8-6-9(15)14(4-5-14)13(3,17)10(8)11(12)16/h8,10,17H,4-7H2,1-3H3/t8-,10+,13+/m1/s1.
What are the key properties of (3aS,7S,7aR)-7-hydroxy-2,2,7-trimethylspiro[3,3a,4,7a-tetrahydroindene-6,1'-cyclopropane]-1,5-dione?
(3aS,7S,7aR)-7-hydroxy-2,2,7-trimethylspiro[3,3a,4,7a-tetrahydroindene-6,1'-cyclopropane]-1,5-dione has a molecular weight of 236.31 g/mol, XLogP of 1.72, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7S,7aR)-7-hydroxy-2,2,7-trimethylspiro[3,3a,4,7a-tetrahydroindene-6,1'-cyclopropane]-1,5-dione is sourced from PubChem (CID 10513980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).