[(1R,2R,3aR,7S,7aR)-3a-formyl-7-hydroxy-2,5,7-trimethylspiro[1,2,3,7a-tetrahydroindene-6,1'-cyclopropane]-1-yl] acetate

C17H24O4 — CID 15126338

IUPAC[(1R,2R,3aR,7S,7aR)-3a-formyl-7-hydroxy-2,5,7-trimethylspiro[1,2,3,7a-tetrahydroindene-6,1'-cyclopropane]-1-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](C)C[C@@]2(C=O)C=C(C)C3(CC3)[C@@](C)(O)[C@@H]12
InChIInChI=1S/C17H24O4/c1-10-7-16(9-18)8-11(2)17(5-6-17)15(4,20)14(16)13(10)21-12(3)19/h8-10,13-14,20H,5-7H2,1-4H3/t10-,13-,14-,15+,16+/m1/s1
InChIKeyPAAWNJHKCRRTNS-VWOPQJGGSA-N
MW292.38 g/mol
LogP2.25
Rot. Bonds2

About [(1R,2R,3aR,7S,7aR)-3a-formyl-7-hydroxy-2,5,7-trimethylspiro[1,2,3,7a-tetrahydroindene-6,1'-cyclopropane]-1-yl] acetate

[(1R,2R,3aR,7S,7aR)-3a-formyl-7-hydroxy-2,5,7-trimethylspiro[1,2,3,7a-tetrahydroindene-6,1'-cyclopropane]-1-yl] acetate (PubChem CID 15126338) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is [(1R,2R,3aR,7S,7aR)-3a-formyl-7-hydroxy-2,5,7-trimethylspiro[1,2,3,7a-tetrahydroindene-6,1'-cyclopropane]-1-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,3aR,7S,7aR)-3a-formyl-7-hydroxy-2,5,7-trimethylspiro[1,2,3,7a-tetrahydroindene-6,1'-cyclopropane]-1-yl] acetate
PubChem CID15126338
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name[(1R,2R,3aR,7S,7aR)-3a-formyl-7-hydroxy-2,5,7-trimethylspiro[1,2,3,7a-tetrahydroindene-6,1'-cyclopropane]-1-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](C)C[C@@]2(C=O)C=C(C)C3(CC3)[C@@](C)(O)[C@@H]12
InChIInChI=1S/C17H24O4/c1-10-7-16(9-18)8-11(2)17(5-6-17)15(4,20)14(16)13(10)21-12(3)19/h8-10,13-14,20H,5-7H2,1-4H3/t10-,13-,14-,15+,16+/m1/s1
InChIKeyPAAWNJHKCRRTNS-VWOPQJGGSA-N
XLogP2.25
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,2R,3aR,7S,7aR)-3a-formyl-7-hydroxy-2,5,7-trimethylspiro[1,2,3,7a-tetrahydroindene-6,1'-cyclopropane]-1-yl] acetate 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

2-(5-acetyloxy-4,6b-dimethyl-1a,2,4,5,6,6a-hexahydro-1H-cyclopropa[e]inden-2-yl)prop-2-enoic acid
CID 14414328
2-[(1aR,2S,4R,5S,6aS,6bR)-5-acetyloxy-4,6b-dimethyl-1a,2,4,5,6,6a-hexahydro-1H-cyclopropa[e]inden-2-yl]prop-2-enoic acid
CID 14414329
[(3R,3aR,4S,8aS)-3-hydroxy-6,8a-dimethyl-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] 3-methylbutanoate
CID 162900482
Cycloprop(e)indene-6b(1H)-carboxylic acid, 1a,2-diformyl-1a,3a,4,5,6,6a-hexahydro-3a-hydroxy-5,5-dimethyl-, methyl ester, (1aR-(1aalpha,3abeta,6abeta,6balpha))-
CID 179280
[(3R,3aS,4S,8aS)-3-hydroxy-6,8a-dimethyl-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] 3-methylbutanoate
CID 14527073
(1S,6S)-6-[2-(4-butoxybutyl)-4-hydroxy-3-methylcyclopentyl]-6-formyl-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid
CID 59990015
(1S,6S)-6-[4-acetyloxy-2-(4-acetyloxybutyl)-3-methylcyclopentyl]-6-formyl-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid
CID 59990019
(1S,6S)-6-formyl-6-[4-methoxy-2-(4-methoxybutyl)-3-methylcyclopentyl]-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid
CID 59990028
(1S,6S)-6-[2-(4-butoxybutyl)-4-methoxy-3-methylcyclopentyl]-6-formyl-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid
CID 59990045
(1S,6S)-6-formyl-6-[4-hydroxy-2-(4-hydroxybutyl)-3-methylcyclopentyl]-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid
CID 59990049
(1S,6S)-6-formyl-6-[3-methyl-4-propoxy-2-(4-propoxybutyl)cyclopentyl]-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid
CID 59990063
[1-(6-Formyl-1-bicyclo[3.1.0]hex-2-enyl)-3-hydroxy-2,2-dimethylpropyl] acetate
CID 88813662

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3aR,7S,7aR)-3a-formyl-7-hydroxy-2,5,7-trimethylspiro[1,2,3,7a-tetrahydroindene-6,1'-cyclopropane]-1-yl] acetate?
The IUPAC name of [(1R,2R,3aR,7S,7aR)-3a-formyl-7-hydroxy-2,5,7-trimethylspiro[1,2,3,7a-tetrahydroindene-6,1'-cyclopropane]-1-yl] acetate (CID 15126338) is [(1R,2R,3aR,7S,7aR)-3a-formyl-7-hydroxy-2,5,7-trimethylspiro[1,2,3,7a-tetrahydroindene-6,1'-cyclopropane]-1-yl] acetate.
What is the SMILES notation for [(1R,2R,3aR,7S,7aR)-3a-formyl-7-hydroxy-2,5,7-trimethylspiro[1,2,3,7a-tetrahydroindene-6,1'-cyclopropane]-1-yl] acetate?
The canonical SMILES for [(1R,2R,3aR,7S,7aR)-3a-formyl-7-hydroxy-2,5,7-trimethylspiro[1,2,3,7a-tetrahydroindene-6,1'-cyclopropane]-1-yl] acetate is CC(=O)O[C@@H]1[C@H](C)C[C@@]2(C=O)C=C(C)C3(CC3)[C@@](C)(O)[C@@H]12.
What is the InChIKey of [(1R,2R,3aR,7S,7aR)-3a-formyl-7-hydroxy-2,5,7-trimethylspiro[1,2,3,7a-tetrahydroindene-6,1'-cyclopropane]-1-yl] acetate?
The InChIKey is PAAWNJHKCRRTNS-VWOPQJGGSA-N. The full InChI is InChI=1S/C17H24O4/c1-10-7-16(9-18)8-11(2)17(5-6-17)15(4,20)14(16)13(10)21-12(3)19/h8-10,13-14,20H,5-7H2,1-4H3/t10-,13-,14-,15+,16+/m1/s1.
What are the key properties of [(1R,2R,3aR,7S,7aR)-3a-formyl-7-hydroxy-2,5,7-trimethylspiro[1,2,3,7a-tetrahydroindene-6,1'-cyclopropane]-1-yl] acetate?
[(1R,2R,3aR,7S,7aR)-3a-formyl-7-hydroxy-2,5,7-trimethylspiro[1,2,3,7a-tetrahydroindene-6,1'-cyclopropane]-1-yl] acetate has a molecular weight of 292.38 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3aR,7S,7aR)-3a-formyl-7-hydroxy-2,5,7-trimethylspiro[1,2,3,7a-tetrahydroindene-6,1'-cyclopropane]-1-yl] acetate is sourced from PubChem (CID 15126338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).