2-[(1S,7aR)-7a-methyl-1-(5-methylhexyl)-5-(1-methyl-2-oxocyclohex-3-en-1-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetaldehyde

C26H42O2 — CID 143014807

IUPAC2-[(1S,7aR)-7a-methyl-1-(5-methylhexyl)-5-(1-methyl-2-oxocyclohex-3-en-1-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetaldehyde
SMILESCC(C)CCCC[C@H]1CCC2C(CC=O)C(C3(C)CCC=CC3=O)CC[C@@]21C
InChIInChI=1S/C26H42O2/c1-19(2)9-5-6-10-20-12-13-22-21(15-18-27)23(14-17-25(20,22)3)26(4)16-8-7-11-24(26)28/h7,11,18-23H,5-6,8-10,12-17H2,1-4H3/t20-,21?,22?,23?,25+,26?/m0/s1
InChIKeyCCUGRYQXHPZULD-TULIIEOZSA-N
MW386.62 g/mol
LogP6.78
Rot. Bonds8

About 2-[(1S,7aR)-7a-methyl-1-(5-methylhexyl)-5-(1-methyl-2-oxocyclohex-3-en-1-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetaldehyde

2-[(1S,7aR)-7a-methyl-1-(5-methylhexyl)-5-(1-methyl-2-oxocyclohex-3-en-1-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetaldehyde (PubChem CID 143014807) has the molecular formula C26H42O2 and a molecular weight of 386.62 g/mol. Its IUPAC name is 2-[(1S,7aR)-7a-methyl-1-(5-methylhexyl)-5-(1-methyl-2-oxocyclohex-3-en-1-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(1S,7aR)-7a-methyl-1-(5-methylhexyl)-5-(1-methyl-2-oxocyclohex-3-en-1-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetaldehyde
PubChem CID143014807
Molecular FormulaC26H42O2
Molecular Weight386.62 g/mol
Exact Mass386.32
IUPAC Name2-[(1S,7aR)-7a-methyl-1-(5-methylhexyl)-5-(1-methyl-2-oxocyclohex-3-en-1-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetaldehyde
SMILESCC(C)CCCC[C@H]1CCC2C(CC=O)C(C3(C)CCC=CC3=O)CC[C@@]21C
InChIInChI=1S/C26H42O2/c1-19(2)9-5-6-10-20-12-13-22-21(15-18-27)23(14-17-25(20,22)3)26(4)16-8-7-11-24(26)28/h7,11,18-23H,5-6,8-10,12-17H2,1-4H3/t20-,21?,22?,23?,25+,26?/m0/s1
InChIKeyCCUGRYQXHPZULD-TULIIEOZSA-N
XLogP6.78
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.62
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(1S,7aR)-7a-methyl-1-(5-methylhexyl)-5-(1-methyl-2-oxocyclohex-3-en-1-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetaldehyde 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-[(1S,7aR)-7a-methyl-1-(5-methylhexyl)-5-[(1R)-1-methyl-2-oxocyclohex-3-en-1-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetaldehyde
CID 143014812
2-[(1R,3aS,4S,5S,7aR)-7a-methyl-1-(6-methylheptan-2-yl)-5-[(1R)-1-methyl-2-oxocyclohex-3-en-1-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid
CID 10549852
(3S,10R,13R,17S)-3-hydroxy-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 143014798
N-[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]formamide
CID 144759546
(10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 143864860
(3S)-3,10,13-trimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 144759476
4-[[(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 154573637
3a,6,6,7-tetramethyl-3-(5-methylhexyl)-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene
CID 145350760
[(8S,10R,13R,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-iodobutanoate
CID 138552038
(10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118984060
(8S,10R,13R,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 144695114
(2'R,11'R,16'R)-2',16'-dimethyl-15'-(5-methylhexyl)spiro[cyclopropane-1,5'-tetracyclo[9.7.0.02,7.012,16]octadec-7-ene]
CID 163608486

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,7aR)-7a-methyl-1-(5-methylhexyl)-5-(1-methyl-2-oxocyclohex-3-en-1-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetaldehyde?
The IUPAC name of 2-[(1S,7aR)-7a-methyl-1-(5-methylhexyl)-5-(1-methyl-2-oxocyclohex-3-en-1-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetaldehyde (CID 143014807) is 2-[(1S,7aR)-7a-methyl-1-(5-methylhexyl)-5-(1-methyl-2-oxocyclohex-3-en-1-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetaldehyde.
What is the SMILES notation for 2-[(1S,7aR)-7a-methyl-1-(5-methylhexyl)-5-(1-methyl-2-oxocyclohex-3-en-1-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetaldehyde?
The canonical SMILES for 2-[(1S,7aR)-7a-methyl-1-(5-methylhexyl)-5-(1-methyl-2-oxocyclohex-3-en-1-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetaldehyde is CC(C)CCCC[C@H]1CCC2C(CC=O)C(C3(C)CCC=CC3=O)CC[C@@]21C.
What is the InChIKey of 2-[(1S,7aR)-7a-methyl-1-(5-methylhexyl)-5-(1-methyl-2-oxocyclohex-3-en-1-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetaldehyde?
The InChIKey is CCUGRYQXHPZULD-TULIIEOZSA-N. The full InChI is InChI=1S/C26H42O2/c1-19(2)9-5-6-10-20-12-13-22-21(15-18-27)23(14-17-25(20,22)3)26(4)16-8-7-11-24(26)28/h7,11,18-23H,5-6,8-10,12-17H2,1-4H3/t20-,21?,22?,23?,25+,26?/m0/s1.
What are the key properties of 2-[(1S,7aR)-7a-methyl-1-(5-methylhexyl)-5-(1-methyl-2-oxocyclohex-3-en-1-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetaldehyde?
2-[(1S,7aR)-7a-methyl-1-(5-methylhexyl)-5-(1-methyl-2-oxocyclohex-3-en-1-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetaldehyde has a molecular weight of 386.62 g/mol, XLogP of 6.78, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,7aR)-7a-methyl-1-(5-methylhexyl)-5-(1-methyl-2-oxocyclohex-3-en-1-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetaldehyde is sourced from PubChem (CID 143014807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).