(1R,4S,7aR)-1-[(E,5R)-5,9-dimethyldec-2-en-5-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol

C22H40O — CID 143647439

IUPAC(1R,4S,7aR)-1-[(E,5R)-5,9-dimethyldec-2-en-5-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
SMILESC/C=C/C[C@@](C)(CCCC(C)C)[C@H]1CCC2[C@@H](O)CCC[C@@]21C
InChIInChI=1S/C22H40O/c1-6-7-14-21(4,15-8-10-17(2)3)20-13-12-18-19(23)11-9-16-22(18,20)5/h6-7,17-20,23H,8-16H2,1-5H3/b7-6+/t18?,19-,20+,21-,22-/m0/s1
InChIKeyGSSFELPTVUGMFJ-HVFTYYAASA-N
MW320.56 g/mol
LogP6.36
Rot. Bonds7

About (1R,4S,7aR)-1-[(E,5R)-5,9-dimethyldec-2-en-5-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol

(1R,4S,7aR)-1-[(E,5R)-5,9-dimethyldec-2-en-5-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol (PubChem CID 143647439) has the molecular formula C22H40O and a molecular weight of 320.56 g/mol. Its IUPAC name is (1R,4S,7aR)-1-[(E,5R)-5,9-dimethyldec-2-en-5-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol.

Molecular Properties

Compound Name(1R,4S,7aR)-1-[(E,5R)-5,9-dimethyldec-2-en-5-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
PubChem CID143647439
Molecular FormulaC22H40O
Molecular Weight320.56 g/mol
Exact Mass320.31
IUPAC Name(1R,4S,7aR)-1-[(E,5R)-5,9-dimethyldec-2-en-5-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
SMILESC/C=C/C[C@@](C)(CCCC(C)C)[C@H]1CCC2[C@@H](O)CCC[C@@]21C
InChIInChI=1S/C22H40O/c1-6-7-14-21(4,15-8-10-17(2)3)20-13-12-18-19(23)11-9-16-22(18,20)5/h6-7,17-20,23H,8-16H2,1-5H3/b7-6+/t18?,19-,20+,21-,22-/m0/s1
InChIKeyGSSFELPTVUGMFJ-HVFTYYAASA-N
XLogP6.36
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.56
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,4S,7aR)-1-[(E,5R)-5,9-dimethyldec-2-en-5-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol with MolForge

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Related Compounds

(1R,7aR)-1-[(Z,5S)-5,9-dimethyldec-2-en-5-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 143647415
(1R,7aR)-1-[(E,5R)-5,9-dimethyldec-2-en-5-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane
CID 143647537
(1R,4S,7aR)-7a-methyl-1-[(6R)-1,1,1-trifluoro-2-hydroxy-6,10-dimethyl-2-(trifluoromethyl)undec-3-yn-6-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;ethane
CID 143647477
(E,6R)-6-[(1R,3aR,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)undec-3-ene-2,10-diol
CID 87507498
6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)undec-3-ene-2,10-diol
CID 90688365
(1R)-7a-methyl-1-[(Z,6S)-1,1,1-trifluoro-2-hydroxy-6,10,10-trimethyl-2-(trifluoromethyl)undec-3-en-6-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;ethane;methanol
CID 143298703
7a-methyl-1-(2-methylbutan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 69133827
(E,6R)-6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)undec-3-ene-2,10-diol;(6R)-6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)undec-3-yne-2,10-diol;oxolane
CID 159034069
(E)-6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-11,11,11-trideuterio-1,1,1-trifluoro-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-ene-2,10-diol;6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-11,11,11-trideuterio-1,1,1-trifluoro-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-yne-2,10-diol
CID 160904313
(6S)-6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)undec-3-yne-2,10-diol
CID 152871309
(5R)-5-[(1R,3aR,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,2-dimethylhexanoic acid
CID 90797588
tert-butyl (5R)-5-[(1R,3aR,4R,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate
CID 118545541

Frequently Asked Questions

What is the IUPAC name of (1R,4S,7aR)-1-[(E,5R)-5,9-dimethyldec-2-en-5-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The IUPAC name of (1R,4S,7aR)-1-[(E,5R)-5,9-dimethyldec-2-en-5-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol (CID 143647439) is (1R,4S,7aR)-1-[(E,5R)-5,9-dimethyldec-2-en-5-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol.
What is the SMILES notation for (1R,4S,7aR)-1-[(E,5R)-5,9-dimethyldec-2-en-5-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The canonical SMILES for (1R,4S,7aR)-1-[(E,5R)-5,9-dimethyldec-2-en-5-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol is C/C=C/C[C@@](C)(CCCC(C)C)[C@H]1CCC2[C@@H](O)CCC[C@@]21C.
What is the InChIKey of (1R,4S,7aR)-1-[(E,5R)-5,9-dimethyldec-2-en-5-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The InChIKey is GSSFELPTVUGMFJ-HVFTYYAASA-N. The full InChI is InChI=1S/C22H40O/c1-6-7-14-21(4,15-8-10-17(2)3)20-13-12-18-19(23)11-9-16-22(18,20)5/h6-7,17-20,23H,8-16H2,1-5H3/b7-6+/t18?,19-,20+,21-,22-/m0/s1.
What are the key properties of (1R,4S,7aR)-1-[(E,5R)-5,9-dimethyldec-2-en-5-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
(1R,4S,7aR)-1-[(E,5R)-5,9-dimethyldec-2-en-5-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol has a molecular weight of 320.56 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,7aR)-1-[(E,5R)-5,9-dimethyldec-2-en-5-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol is sourced from PubChem (CID 143647439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).