(2S)-2-[(4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanal

C14H24O — CID 59885325

IUPAC(2S)-2-[(4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanal
SMILESC[C@H](C=O)C1CCC2[C@@H](C)CCC[C@]12C
InChIInChI=1S/C14H24O/c1-10-5-4-8-14(3)12(10)6-7-13(14)11(2)9-15/h9-13H,4-8H2,1-3H3/t10-,11+,12?,13?,14-/m0/s1
InChIKeyXJBNWLSYBWTBSD-OESUJAFSSA-N
MW208.34 g/mol
LogP3.67
Rot. Bonds2

About (2S)-2-[(4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanal

(2S)-2-[(4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanal (PubChem CID 59885325) has the molecular formula C14H24O and a molecular weight of 208.34 g/mol. Its IUPAC name is (2S)-2-[(4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanal.

Molecular Properties

Compound Name(2S)-2-[(4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanal
PubChem CID59885325
Molecular FormulaC14H24O
Molecular Weight208.34 g/mol
Exact Mass208.18
IUPAC Name(2S)-2-[(4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanal
SMILESC[C@H](C=O)C1CCC2[C@@H](C)CCC[C@]12C
InChIInChI=1S/C14H24O/c1-10-5-4-8-14(3)12(10)6-7-13(14)11(2)9-15/h9-13H,4-8H2,1-3H3/t10-,11+,12?,13?,14-/m0/s1
InChIKeyXJBNWLSYBWTBSD-OESUJAFSSA-N
XLogP3.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.34
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)propanal
CID 89262814
(2S)-2-[(1R,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propan-1-ol
CID 59043396
(E,6R)-6-(4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)-2-methylhept-4-en-2-ol
CID 142882338
(2R)-2-[(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanal
CID 102024165
methyl (4R)-4-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pentanoate
CID 71100147
(E,1S,4R)-4-[(1R,3aS,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1-cyclopropylpent-2-en-1-ol;(1R,3aR,7aR)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;methane
CID 162189622
(1S,3aS,4S,7aR)-1,4,7a-trimethyl-1,2,3,3a,4,5,6,7-octahydroindene
CID 59130187
(5R)-5-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexan-1-ol
CID 58987876
2-[(3R,5S,8R,9S,10S,13S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanal
CID 166065585
(2S)-2-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-propan-2-yl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanal
CID 174288951
sodium;(2R)-2-[(1R,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanal;(2S)-2-[(1R,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanal;(2R)-2-[(1R,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propan-1-ol;(2S)-2-[(1R,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propan-1-ol;(2S)-2-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propanal;[(2S)-2-[(1R,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] acetate;(1R,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;ethane;oxido formate
CID 161384805
2-[(8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal
CID 154098351

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanal?
The IUPAC name of (2S)-2-[(4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanal (CID 59885325) is (2S)-2-[(4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanal.
What is the SMILES notation for (2S)-2-[(4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanal?
The canonical SMILES for (2S)-2-[(4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanal is C[C@H](C=O)C1CCC2[C@@H](C)CCC[C@]12C.
What is the InChIKey of (2S)-2-[(4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanal?
The InChIKey is XJBNWLSYBWTBSD-OESUJAFSSA-N. The full InChI is InChI=1S/C14H24O/c1-10-5-4-8-14(3)12(10)6-7-13(14)11(2)9-15/h9-13H,4-8H2,1-3H3/t10-,11+,12?,13?,14-/m0/s1.
What are the key properties of (2S)-2-[(4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanal?
(2S)-2-[(4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanal has a molecular weight of 208.34 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanal is sourced from PubChem (CID 59885325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).