(3aS,6S)-6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde

C19H26O2 — CID 177144270

IUPAC(3aS,6S)-6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde
SMILESCC(C)C1=C2C3=CC=C(C=O)C[C@H](O)C3CC[C@@]2(C)CC1
InChIInChI=1S/C19H26O2/c1-12(2)14-6-8-19(3)9-7-15-16(18(14)19)5-4-13(11-20)10-17(15)21/h4-5,11-12,15,17,21H,6-10H2,1-3H3/t15?,17-,19+/m0/s1
InChIKeyWEXQFMZRHXHOBF-IYSUZNMVSA-N
MW286.41 g/mol
LogP3.97
Rot. Bonds2

About (3aS,6S)-6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde

(3aS,6S)-6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde (PubChem CID 177144270) has the molecular formula C19H26O2 and a molecular weight of 286.41 g/mol. Its IUPAC name is (3aS,6S)-6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde.

Molecular Properties

Compound Name(3aS,6S)-6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde
PubChem CID177144270
Molecular FormulaC19H26O2
Molecular Weight286.41 g/mol
Exact Mass286.19
IUPAC Name(3aS,6S)-6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde
SMILESCC(C)C1=C2C3=CC=C(C=O)C[C@H](O)C3CC[C@@]2(C)CC1
InChIInChI=1S/C19H26O2/c1-12(2)14-6-8-19(3)9-7-15-16(18(14)19)5-4-13(11-20)10-17(15)21/h4-5,11-12,15,17,21H,6-10H2,1-3H3/t15?,17-,19+/m0/s1
InChIKeyWEXQFMZRHXHOBF-IYSUZNMVSA-N
XLogP3.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aS,6S)-6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde 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

(3aS,6S)-6-ethoxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde
CID 177144219
(3aS,5aR,6S)-8-(1,3-dithiolan-2-yl)-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol
CID 177144267
N-[(6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]-3-methylbenzenesulfinamide
CID 177144247
(3aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(3R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carbaldehyde
CID 5317177
N-[(6-methoxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]aziridine-2-carboxamide
CID 177144297
6-acetyloxy-8-formyl-5a-methyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[g]indene-3a-carboxylic acid
CID 85146869
N,3a-dimethyl-6-oxo-N-phenyl-1-propan-2-yl-2,3,4,5,5a,7-hexahydrocyclohepta[e]indene-8-carboxamide
CID 177144212
(3aR,5aR,6S)-8-(1-hydroxy-2-methylpropyl)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-ol
CID 177144158
6-hydroxy-7-methoxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]indene-8-carbaldehyde
CID 78142515
(1R,5S,10S,14R,16R,17S,18R,21S)-17,18-dihydroxy-5-methyl-8-propan-2-yl-15,20,22-trioxapentacyclo[12.8.0.02,10.05,9.016,21]docosa-8,12-diene-13-carbaldehyde
CID 166831666
(3aR,5aR,6S,10bR)-6,10b-dihydroxy-3a,5a-dimethyl-3-oxo-1-propan-2-yl-4,5,6,7-tetrahydrocyclohepta[e]indene-8-carbaldehyde
CID 12000425
methyl (3aS,5aR,10aR)-8-formyl-6-hydroxy-5a-methyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[g]indene-3a-carboxylate
CID 15984521

Frequently Asked Questions

What is the IUPAC name of (3aS,6S)-6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde?
The IUPAC name of (3aS,6S)-6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde (CID 177144270) is (3aS,6S)-6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde.
What is the SMILES notation for (3aS,6S)-6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde?
The canonical SMILES for (3aS,6S)-6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde is CC(C)C1=C2C3=CC=C(C=O)C[C@H](O)C3CC[C@@]2(C)CC1.
What is the InChIKey of (3aS,6S)-6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde?
The InChIKey is WEXQFMZRHXHOBF-IYSUZNMVSA-N. The full InChI is InChI=1S/C19H26O2/c1-12(2)14-6-8-19(3)9-7-15-16(18(14)19)5-4-13(11-20)10-17(15)21/h4-5,11-12,15,17,21H,6-10H2,1-3H3/t15?,17-,19+/m0/s1.
What are the key properties of (3aS,6S)-6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde?
(3aS,6S)-6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde has a molecular weight of 286.41 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S)-6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde is sourced from PubChem (CID 177144270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).