(1R,3aS,4S,5S,7aR)-5-[(1R,2S,4S)-2-formyl-1,4-dimethylcyclohexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroindene-4-carbaldehyde

C28H48O2 — CID 158187295

IUPAC(1R,3aS,4S,5S,7aR)-5-[(1R,2S,4S)-2-formyl-1,4-dimethylcyclohexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroindene-4-carbaldehyde
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H](C=O)[C@@H]([C@@]3(C)CC[C@H](C)C[C@@H]3C=O)CC[C@]12C
InChIInChI=1S/C28H48O2/c1-19(2)8-7-9-21(4)24-10-11-25-23(18-30)26(13-15-28(24,25)6)27(5)14-12-20(3)16-22(27)17-29/h17-26H,7-16H2,1-6H3/t20-,21+,22+,23-,24+,25-,26-,27-,28+/m0/s1
InChIKeyDNPZXCPXXYWNHG-WTPIMUJOSA-N
MW416.69 g/mol
LogP7.35
Rot. Bonds8

About (1R,3aS,4S,5S,7aR)-5-[(1R,2S,4S)-2-formyl-1,4-dimethylcyclohexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroindene-4-carbaldehyde

(1R,3aS,4S,5S,7aR)-5-[(1R,2S,4S)-2-formyl-1,4-dimethylcyclohexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroindene-4-carbaldehyde (PubChem CID 158187295) has the molecular formula C28H48O2 and a molecular weight of 416.69 g/mol. Its IUPAC name is (1R,3aS,4S,5S,7aR)-5-[(1R,2S,4S)-2-formyl-1,4-dimethylcyclohexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroindene-4-carbaldehyde.

Molecular Properties

Compound Name(1R,3aS,4S,5S,7aR)-5-[(1R,2S,4S)-2-formyl-1,4-dimethylcyclohexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroindene-4-carbaldehyde
PubChem CID158187295
Molecular FormulaC28H48O2
Molecular Weight416.69 g/mol
Exact Mass416.37
IUPAC Name(1R,3aS,4S,5S,7aR)-5-[(1R,2S,4S)-2-formyl-1,4-dimethylcyclohexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroindene-4-carbaldehyde
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H](C=O)[C@@H]([C@@]3(C)CC[C@H](C)C[C@@H]3C=O)CC[C@]12C
InChIInChI=1S/C28H48O2/c1-19(2)8-7-9-21(4)24-10-11-25-23(18-30)26(13-15-28(24,25)6)27(5)14-12-20(3)16-22(27)17-29/h17-26H,7-16H2,1-6H3/t20-,21+,22+,23-,24+,25-,26-,27-,28+/m0/s1
InChIKeyDNPZXCPXXYWNHG-WTPIMUJOSA-N
XLogP7.35
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.69
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,3aS,4S,5S,7aR)-5-[(1R,2S,4S)-2-formyl-1,4-dimethylcyclohexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroindene-4-carbaldehyde with MolForge

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Related Compounds

[(1S,2R,5S)-2-[(1R,3aS,4S,5S,7aR)-4-(hydroxymethyl)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-2,5-dimethylcyclohexyl]methanol
CID 158187297
7a-methyl-1-(6-methylheptan-2-yl)-1,2,3,3a,4,5,6,7-octahydroindene-4-carbaldehyde
CID 174274223
[3,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]methanol
CID 168842002
(4R,5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-4-carbaldehyde
CID 102381504
(1R,10aS,12aR)-8,10a,12a-trimethyl-1-(6-methylheptan-2-yl)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysene
CID 59912948
(3S,8S,9S,10R,13R,14S)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 163709884
(3R,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 59204135
(4R,5S,8S,9S,10S,13R,14S,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 90472537
acetylene;3,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 142023257
3-tert-butyl-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 76670874
(1S,2R,4S,5R,7S,11S,12S,15R,16R)-4,5-dihydroxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-azatetracyclo[9.7.0.02,7.012,16]octadecan-9-one
CID 14776866
ethane;molecular hydrogen;(8S,10R,13R,17R)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 177028676

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,4S,5S,7aR)-5-[(1R,2S,4S)-2-formyl-1,4-dimethylcyclohexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroindene-4-carbaldehyde?
The IUPAC name of (1R,3aS,4S,5S,7aR)-5-[(1R,2S,4S)-2-formyl-1,4-dimethylcyclohexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroindene-4-carbaldehyde (CID 158187295) is (1R,3aS,4S,5S,7aR)-5-[(1R,2S,4S)-2-formyl-1,4-dimethylcyclohexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroindene-4-carbaldehyde.
What is the SMILES notation for (1R,3aS,4S,5S,7aR)-5-[(1R,2S,4S)-2-formyl-1,4-dimethylcyclohexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroindene-4-carbaldehyde?
The canonical SMILES for (1R,3aS,4S,5S,7aR)-5-[(1R,2S,4S)-2-formyl-1,4-dimethylcyclohexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroindene-4-carbaldehyde is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H](C=O)[C@@H]([C@@]3(C)CC[C@H](C)C[C@@H]3C=O)CC[C@]12C.
What is the InChIKey of (1R,3aS,4S,5S,7aR)-5-[(1R,2S,4S)-2-formyl-1,4-dimethylcyclohexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroindene-4-carbaldehyde?
The InChIKey is DNPZXCPXXYWNHG-WTPIMUJOSA-N. The full InChI is InChI=1S/C28H48O2/c1-19(2)8-7-9-21(4)24-10-11-25-23(18-30)26(13-15-28(24,25)6)27(5)14-12-20(3)16-22(27)17-29/h17-26H,7-16H2,1-6H3/t20-,21+,22+,23-,24+,25-,26-,27-,28+/m0/s1.
What are the key properties of (1R,3aS,4S,5S,7aR)-5-[(1R,2S,4S)-2-formyl-1,4-dimethylcyclohexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroindene-4-carbaldehyde?
(1R,3aS,4S,5S,7aR)-5-[(1R,2S,4S)-2-formyl-1,4-dimethylcyclohexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroindene-4-carbaldehyde has a molecular weight of 416.69 g/mol, XLogP of 7.35, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,4S,5S,7aR)-5-[(1R,2S,4S)-2-formyl-1,4-dimethylcyclohexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroindene-4-carbaldehyde is sourced from PubChem (CID 158187295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).