(1aS,3aS,6aS,6bR)-2-formyl-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-1a-carboxylic acid

C15H20O3 — CID 56773912

IUPAC(1aS,3aS,6aS,6bR)-2-formyl-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-1a-carboxylic acid
SMILESCC1(C)C[C@H]2C=C(C=O)[C@]3(C(=O)O)C[C@]3(C)[C@H]2C1
InChIInChI=1S/C15H20O3/c1-13(2)5-9-4-10(7-16)15(12(17)18)8-14(15,3)11(9)6-13/h4,7,9,11H,5-6,8H2,1-3H3,(H,17,18)/t9-,11+,14-,15+/m1/s1
InChIKeyLYCAYVFJYBYYTE-QFEPDWEUSA-N
MW248.32 g/mol
LogP2.66
Rot. Bonds2

About (1aS,3aS,6aS,6bR)-2-formyl-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-1a-carboxylic acid

(1aS,3aS,6aS,6bR)-2-formyl-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-1a-carboxylic acid (PubChem CID 56773912) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (1aS,3aS,6aS,6bR)-2-formyl-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-1a-carboxylic acid.

Molecular Properties

Compound Name(1aS,3aS,6aS,6bR)-2-formyl-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-1a-carboxylic acid
PubChem CID56773912
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(1aS,3aS,6aS,6bR)-2-formyl-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-1a-carboxylic acid
SMILESCC1(C)C[C@H]2C=C(C=O)[C@]3(C(=O)O)C[C@]3(C)[C@H]2C1
InChIInChI=1S/C15H20O3/c1-13(2)5-9-4-10(7-16)15(12(17)18)8-14(15,3)11(9)6-13/h4,7,9,11H,5-6,8H2,1-3H3,(H,17,18)/t9-,11+,14-,15+/m1/s1
InChIKeyLYCAYVFJYBYYTE-QFEPDWEUSA-N
XLogP2.66
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1aS,3aS,6aS,6bR)-2-formyl-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-1a-carboxylic acid 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

Isovellerol
CID 57144
(3S,3aR,7R,7aR)-7-hydroxy-7a-methyl-3-[(2R)-6-methylhept-5-en-2-yl]-2,3,6,7-tetrahydro-1H-indene-3a,4-dicarbaldehyde
CID 102161276
(3S,3aR,7S,7aR)-7-hydroxy-7a-methyl-3-[(2R)-6-methylhept-5-en-2-yl]-2,3,6,7-tetrahydro-1H-indene-3a,4-dicarbaldehyde
CID 102161278
Methyl marasmate
CID 16655
(3R,3aS,5aR,10aS,10bS)-8-formyl-5a-methyl-3-propan-2-yl-1,2,3,4,5,6,7,10,10a,10b-decahydrocyclohepta[g]indene-3a-carboxylic acid
CID 49870829
(2'S,4R,4aR,7aR)-2'-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1-oxospiro[3,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,1'-cyclopropane]-7-carbaldehyde
CID 162859694
(3R,3aS,7S,7aS)-7-hydroxy-7a-methyl-3-[(2S)-6-methylhept-5-en-2-yl]-2,3,6,7-tetrahydro-1H-indene-3a,4-dicarbaldehyde
CID 162949586
(3R,3aS,7R,7aS)-7-hydroxy-7a-methyl-3-[(2S)-6-methylhept-5-en-2-yl]-2,3,6,7-tetrahydro-1H-indene-3a,4-dicarbaldehyde
CID 163186797
9beta-Hydroxymarasmic acid
CID 164360
10-Hydroxyisovelleral
CID 10776948
Hydrogrammic acid
CID 10658990
Xnl8PU8jna
CID 15625101

Frequently Asked Questions

What is the IUPAC name of (1aS,3aS,6aS,6bR)-2-formyl-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-1a-carboxylic acid?
The IUPAC name of (1aS,3aS,6aS,6bR)-2-formyl-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-1a-carboxylic acid (CID 56773912) is (1aS,3aS,6aS,6bR)-2-formyl-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-1a-carboxylic acid.
What is the SMILES notation for (1aS,3aS,6aS,6bR)-2-formyl-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-1a-carboxylic acid?
The canonical SMILES for (1aS,3aS,6aS,6bR)-2-formyl-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-1a-carboxylic acid is CC1(C)C[C@H]2C=C(C=O)[C@]3(C(=O)O)C[C@]3(C)[C@H]2C1.
What is the InChIKey of (1aS,3aS,6aS,6bR)-2-formyl-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-1a-carboxylic acid?
The InChIKey is LYCAYVFJYBYYTE-QFEPDWEUSA-N. The full InChI is InChI=1S/C15H20O3/c1-13(2)5-9-4-10(7-16)15(12(17)18)8-14(15,3)11(9)6-13/h4,7,9,11H,5-6,8H2,1-3H3,(H,17,18)/t9-,11+,14-,15+/m1/s1.
What are the key properties of (1aS,3aS,6aS,6bR)-2-formyl-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-1a-carboxylic acid?
(1aS,3aS,6aS,6bR)-2-formyl-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-1a-carboxylic acid has a molecular weight of 248.32 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,3aS,6aS,6bR)-2-formyl-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-1a-carboxylic acid is sourced from PubChem (CID 56773912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).