(3aS,7aR)-3a-(ethenylideneamino)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,5,6,7-hexahydroinden-4-one

C20H33NO2 — CID 143097338

IUPAC(3aS,7aR)-3a-(ethenylideneamino)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,5,6,7-hexahydroinden-4-one
SMILESC=C=N[C@@]12CCC([C@@H](C)CCCC(C)(C)O)[C@@]1(C)CCCC2=O
InChIInChI=1S/C20H33NO2/c1-6-21-20-14-11-16(15(2)9-7-12-18(3,4)23)19(20,5)13-8-10-17(20)22/h15-16,23H,1,7-14H2,2-5H3/t15-,16?,19+,20+/m0/s1
InChIKeyKJGLNOWBQXCWEZ-PZPGQKARSA-N
MW319.49 g/mol
LogP4.33
Rot. Bonds6

About (3aS,7aR)-3a-(ethenylideneamino)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,5,6,7-hexahydroinden-4-one

(3aS,7aR)-3a-(ethenylideneamino)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,5,6,7-hexahydroinden-4-one (PubChem CID 143097338) has the molecular formula C20H33NO2 and a molecular weight of 319.49 g/mol. Its IUPAC name is (3aS,7aR)-3a-(ethenylideneamino)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,5,6,7-hexahydroinden-4-one.

Molecular Properties

Compound Name(3aS,7aR)-3a-(ethenylideneamino)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,5,6,7-hexahydroinden-4-one
PubChem CID143097338
Molecular FormulaC20H33NO2
Molecular Weight319.49 g/mol
Exact Mass319.25
IUPAC Name(3aS,7aR)-3a-(ethenylideneamino)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,5,6,7-hexahydroinden-4-one
SMILESC=C=N[C@@]12CCC([C@@H](C)CCCC(C)(C)O)[C@@]1(C)CCCC2=O
InChIInChI=1S/C20H33NO2/c1-6-21-20-14-11-16(15(2)9-7-12-18(3,4)23)19(20,5)13-8-10-17(20)22/h15-16,23H,1,7-14H2,2-5H3/t15-,16?,19+,20+/m0/s1
InChIKeyKJGLNOWBQXCWEZ-PZPGQKARSA-N
XLogP4.33
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.49
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-(6,6-dimethylheptan-2-yl)-3a,7a-dimethyl-7-methylidene-1,2,3,4,5,6-hexahydroindene
CID 123648458
(6R)-6-[(1R,3aS,7aR)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylheptan-2-ol
CID 175696060
2-methyl-6-(4-methyl-4-nitrosocyclohex-2-en-1-yl)heptan-2-ol
CID 122575805
(6S)-6-[(7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
CID 90787147
(6R)-6-[(7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
CID 91126764
(7aR)-1-[(2S)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane;ethene
CID 142996252
(2S,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoic acid
CID 57131204
(3aR,7aR)-1-(6,6-dimethylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 59977746
(5R,8R,9S,10S,13R,14S,17R)-7-hydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 70908229
(1S,3S,8S,11S,12S,15R,16R)-15-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-4-ol
CID 67893726
(3S,5R,9R,10R,13R,14S,17R)-3,14-dihydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 14017685
trans-(1R,3R)-5-[2-[1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,2,3-triol
CID 91606978

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-3a-(ethenylideneamino)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,5,6,7-hexahydroinden-4-one?
The IUPAC name of (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) is (3aS,7aR)-3a-(ethenylideneamino)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,5,6,7-hexahydroinden-4-one.
What is the SMILES notation for (3aS,7aR)-3a-(ethenylideneamino)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,5,6,7-hexahydroinden-4-one?
The canonical SMILES for (3aS,7aR)-3a-(ethenylideneamino)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,5,6,7-hexahydroinden-4-one is C=C=N[C@@]12CCC([C@@H](C)CCCC(C)(C)O)[C@@]1(C)CCCC2=O.
What is the InChIKey of (3aS,7aR)-3a-(ethenylideneamino)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,5,6,7-hexahydroinden-4-one?
The InChIKey is KJGLNOWBQXCWEZ-PZPGQKARSA-N. The full InChI is InChI=1S/C20H33NO2/c1-6-21-20-14-11-16(15(2)9-7-12-18(3,4)23)19(20,5)13-8-10-17(20)22/h15-16,23H,1,7-14H2,2-5H3/t15-,16?,19+,20+/m0/s1.
What are the key properties of (3aS,7aR)-3a-(ethenylideneamino)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,5,6,7-hexahydroinden-4-one?
(3aS,7aR)-3a-(ethenylideneamino)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,5,6,7-hexahydroinden-4-one has a molecular weight of 319.49 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-3a-(ethenylideneamino)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,5,6,7-hexahydroinden-4-one is sourced from PubChem (CID 143097338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).