(7aR)-3a,7a-dimethyl-1-propan-2-yl-1,2,3,5,6,7-hexahydroinden-4-one;(3S)-2,3-dimethylpent-4-en-2-ol;ethane

C23H44O2 — CID 143056338

IUPAC(7aR)-3a,7a-dimethyl-1-propan-2-yl-1,2,3,5,6,7-hexahydroinden-4-one;(3S)-2,3-dimethylpent-4-en-2-ol;ethane
SMILESC=C[C@H](C)C(C)(C)O.CC.CC(C)C1CCC2(C)C(=O)CCC[C@]12C
InChIInChI=1S/C14H24O.C7H14O.C2H6/c1-10(2)11-7-9-14(4)12(15)6-5-8-13(11,14)3;1-5-6(2)7(3,4)8;1-2/h10-11H,5-9H2,1-4H3;5-6,8H,1H2,2-4H3;1-2H3/t11?,13-,14?;6-;/m10./s1
InChIKeyGAGFYKHWJLXTPY-IRXXQGJLSA-N
MW352.60 g/mol
LogP6.42
Rot. Bonds3

About (7aR)-3a,7a-dimethyl-1-propan-2-yl-1,2,3,5,6,7-hexahydroinden-4-one;(3S)-2,3-dimethylpent-4-en-2-ol;ethane

(7aR)-3a,7a-dimethyl-1-propan-2-yl-1,2,3,5,6,7-hexahydroinden-4-one;(3S)-2,3-dimethylpent-4-en-2-ol;ethane (PubChem CID 143056338) has the molecular formula C23H44O2 and a molecular weight of 352.60 g/mol. Its IUPAC name is (7aR)-3a,7a-dimethyl-1-propan-2-yl-1,2,3,5,6,7-hexahydroinden-4-one;(3S)-2,3-dimethylpent-4-en-2-ol;ethane.

Molecular Properties

Compound Name(7aR)-3a,7a-dimethyl-1-propan-2-yl-1,2,3,5,6,7-hexahydroinden-4-one;(3S)-2,3-dimethylpent-4-en-2-ol;ethane
PubChem CID143056338
Molecular FormulaC23H44O2
Molecular Weight352.60 g/mol
Exact Mass352.33
IUPAC Name(7aR)-3a,7a-dimethyl-1-propan-2-yl-1,2,3,5,6,7-hexahydroinden-4-one;(3S)-2,3-dimethylpent-4-en-2-ol;ethane
SMILESC=C[C@H](C)C(C)(C)O.CC.CC(C)C1CCC2(C)C(=O)CCC[C@]12C
InChIInChI=1S/C14H24O.C7H14O.C2H6/c1-10(2)11-7-9-14(4)12(15)6-5-8-13(11,14)3;1-5-6(2)7(3,4)8;1-2/h10-11H,5-9H2,1-4H3;5-6,8H,1H2,2-4H3;1-2H3/t11?,13-,14?;6-;/m10./s1
InChIKeyGAGFYKHWJLXTPY-IRXXQGJLSA-N
XLogP6.42
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.60
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (7aR)-3a,7a-dimethyl-1-propan-2-yl-1,2,3,5,6,7-hexahydroinden-4-one;(3S)-2,3-dimethylpent-4-en-2-ol;ethane with MolForge

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Related Compounds

[(2S)-2-[(1R,3aR,7aR)-3a,7a-dimethyl-4-oxo-1,2,3,5,6,7-hexahydroinden-1-yl]propyl] acetate
CID 78357896
3-(6,6-dimethylheptan-2-yl)-3a,7a-dimethyl-7-methylidene-1,2,3,4,5,6-hexahydroindene
CID 123648458
5-hydroxy-4a,8a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
CID 130149139
(3aS,7aR)-3a-(ethenylideneamino)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,5,6,7-hexahydroinden-4-one
CID 143097338
(1R,3aR,7aR)-7a-methyl-1-[(E,2R,5S)-5,6,6-trimethylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(1R,3aR,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 160694280
(1S,3aS,7aR)-3a-hydroxy-7a-methyl-1-[(1R)-1-(3-methylsulfonylpropoxy)ethyl]-1,2,3,5,6,7-hexahydroinden-4-one
CID 142019814
cis-(2R,3R)-2-but-3-enyl-2-methyl-3-propan-2-ylcyclopentan-1-one
CID 11424115
tert-butyl (1S,4aR,9aR)-9a-hydroxy-4a-methyl-5-oxo-1,2,3,4,6,7,8,9-octahydrobenzo[7]annulene-1-carboxylate
CID 25258079
(4aS,5S,6S,8aR)-4a,6-dihydroxy-8a-methyl-5-nitro-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
CID 101247533
(2S)-2-tert-butyl-2-methylcyclopentan-1-one
CID 58159062
(5R,9R,10R,13S,14S,17S)-17-[(E,2S)-5,6-dihydroxy-6-methylhept-3-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 56953858
(5S,9R,10R,13S,14S,17R)-17-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 163000835

Frequently Asked Questions

What is the IUPAC name of (7aR)-3a,7a-dimethyl-1-propan-2-yl-1,2,3,5,6,7-hexahydroinden-4-one;(3S)-2,3-dimethylpent-4-en-2-ol;ethane?
The IUPAC name of (7aR)-3a,7a-dimethyl-1-propan-2-yl-1,2,3,5,6,7-hexahydroinden-4-one;(3S)-2,3-dimethylpent-4-en-2-ol;ethane (CID 143056338) is (7aR)-3a,7a-dimethyl-1-propan-2-yl-1,2,3,5,6,7-hexahydroinden-4-one;(3S)-2,3-dimethylpent-4-en-2-ol;ethane.
What is the SMILES notation for (7aR)-3a,7a-dimethyl-1-propan-2-yl-1,2,3,5,6,7-hexahydroinden-4-one;(3S)-2,3-dimethylpent-4-en-2-ol;ethane?
The canonical SMILES for (7aR)-3a,7a-dimethyl-1-propan-2-yl-1,2,3,5,6,7-hexahydroinden-4-one;(3S)-2,3-dimethylpent-4-en-2-ol;ethane is C=C[C@H](C)C(C)(C)O.CC.CC(C)C1CCC2(C)C(=O)CCC[C@]12C.
What is the InChIKey of (7aR)-3a,7a-dimethyl-1-propan-2-yl-1,2,3,5,6,7-hexahydroinden-4-one;(3S)-2,3-dimethylpent-4-en-2-ol;ethane?
The InChIKey is GAGFYKHWJLXTPY-IRXXQGJLSA-N. The full InChI is InChI=1S/C14H24O.C7H14O.C2H6/c1-10(2)11-7-9-14(4)12(15)6-5-8-13(11,14)3;1-5-6(2)7(3,4)8;1-2/h10-11H,5-9H2,1-4H3;5-6,8H,1H2,2-4H3;1-2H3/t11?,13-,14?;6-;/m10./s1.
What are the key properties of (7aR)-3a,7a-dimethyl-1-propan-2-yl-1,2,3,5,6,7-hexahydroinden-4-one;(3S)-2,3-dimethylpent-4-en-2-ol;ethane?
(7aR)-3a,7a-dimethyl-1-propan-2-yl-1,2,3,5,6,7-hexahydroinden-4-one;(3S)-2,3-dimethylpent-4-en-2-ol;ethane has a molecular weight of 352.60 g/mol, XLogP of 6.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-3a,7a-dimethyl-1-propan-2-yl-1,2,3,5,6,7-hexahydroinden-4-one;(3S)-2,3-dimethylpent-4-en-2-ol;ethane is sourced from PubChem (CID 143056338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).