(3aS,5aR,10aR)-8-formyl-5a-methyl-6-oxo-1-propan-2-yl-3,4,5,7,8,9,10,10a-octahydro-2H-cyclohepta[g]indene-3a-carbonitrile

C20H27NO2 — CID 91096666

IUPAC(3aS,5aR,10aR)-8-formyl-5a-methyl-6-oxo-1-propan-2-yl-3,4,5,7,8,9,10,10a-octahydro-2H-cyclohepta[g]indene-3a-carbonitrile
SMILESCC(C)C1=C2[C@H]3CCC(C=O)CC(=O)[C@]3(C)CC[C@@]2(C#N)CC1
InChIInChI=1S/C20H27NO2/c1-13(2)15-6-7-20(12-21)9-8-19(3)16(18(15)20)5-4-14(11-22)10-17(19)23/h11,13-14,16H,4-10H2,1-3H3/t14?,16-,19-,20-/m1/s1
InChIKeyWINZCLRXWCBMHZ-VWZLZXLISA-N
MW313.44 g/mol
LogP4.23
Rot. Bonds2

About (3aS,5aR,10aR)-8-formyl-5a-methyl-6-oxo-1-propan-2-yl-3,4,5,7,8,9,10,10a-octahydro-2H-cyclohepta[g]indene-3a-carbonitrile

(3aS,5aR,10aR)-8-formyl-5a-methyl-6-oxo-1-propan-2-yl-3,4,5,7,8,9,10,10a-octahydro-2H-cyclohepta[g]indene-3a-carbonitrile (PubChem CID 91096666) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is (3aS,5aR,10aR)-8-formyl-5a-methyl-6-oxo-1-propan-2-yl-3,4,5,7,8,9,10,10a-octahydro-2H-cyclohepta[g]indene-3a-carbonitrile.

Molecular Properties

Compound Name(3aS,5aR,10aR)-8-formyl-5a-methyl-6-oxo-1-propan-2-yl-3,4,5,7,8,9,10,10a-octahydro-2H-cyclohepta[g]indene-3a-carbonitrile
PubChem CID91096666
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name(3aS,5aR,10aR)-8-formyl-5a-methyl-6-oxo-1-propan-2-yl-3,4,5,7,8,9,10,10a-octahydro-2H-cyclohepta[g]indene-3a-carbonitrile
SMILESCC(C)C1=C2[C@H]3CCC(C=O)CC(=O)[C@]3(C)CC[C@@]2(C#N)CC1
InChIInChI=1S/C20H27NO2/c1-13(2)15-6-7-20(12-21)9-8-19(3)16(18(15)20)5-4-14(11-22)10-17(19)23/h11,13-14,16H,4-10H2,1-3H3/t14?,16-,19-,20-/m1/s1
InChIKeyWINZCLRXWCBMHZ-VWZLZXLISA-N
XLogP4.23
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aR,5aS,10aS)-8-formyl-5a-methyl-6-oxo-1-propan-2-yl-3,4,5,7,8,10a-hexahydro-2H-cyclohepta[g]indene-3a-carboxylic acid
CID 91112082
(3aR,5aR,10aR)-3a,5a-dimethyl-1-propan-2-yl-3,4,5,9,10,10a-hexahydro-2H-cyclohepta[e]inden-6-one
CID 101056644
1-(1-hydroxypropan-2-yl)-3a,5a-dimethyl-6-oxo-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde
CID 14525335
(1S,6R)-1-methylbicyclo[4.2.0]octane-2,5-dione
CID 130906162
methyl (3aR,5aR,10aS)-3a,5a-dimethyl-6-oxo-1-propan-2-yl-3,4,5,10a-tetrahydro-2H-cyclohepta[e]indene-8-carboxylate
CID 11121010
(1S)-2,2-dimethyl-5-oxocyclohexane-1-carbaldehyde
CID 45083822
(3aR,5aR,9aR)-1-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3a,5a-dimethyl-2,3,4,5,7,8,9,9a-octahydrocyclopenta[a]naphthalen-6-one
CID 11486292
1-(2,3,3-trimethyl-1,2-dihydropyrrol-5-yl)cyclopropane-1-carbonitrile
CID 177188421
3-[1-(dimethylamino)ethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 162923191
(3aS,6S)-6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde
CID 177144270
(5S,7aR)-4-(2-bromo-1-methoxyethyl)-7a-methyl-3-propan-2-ylspiro[2,4,6,7-tetrahydro-1H-indene-5,2'-cyclobutane]-1'-one
CID 134942349
methyl (3aS,5aR,10aR)-8-formyl-6-hydroxy-5a-methyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[g]indene-3a-carboxylate
CID 15984521

Frequently Asked Questions

What is the IUPAC name of (3aS,5aR,10aR)-8-formyl-5a-methyl-6-oxo-1-propan-2-yl-3,4,5,7,8,9,10,10a-octahydro-2H-cyclohepta[g]indene-3a-carbonitrile?
The IUPAC name of (3aS,5aR,10aR)-8-formyl-5a-methyl-6-oxo-1-propan-2-yl-3,4,5,7,8,9,10,10a-octahydro-2H-cyclohepta[g]indene-3a-carbonitrile (CID 91096666) is (3aS,5aR,10aR)-8-formyl-5a-methyl-6-oxo-1-propan-2-yl-3,4,5,7,8,9,10,10a-octahydro-2H-cyclohepta[g]indene-3a-carbonitrile.
What is the SMILES notation for (3aS,5aR,10aR)-8-formyl-5a-methyl-6-oxo-1-propan-2-yl-3,4,5,7,8,9,10,10a-octahydro-2H-cyclohepta[g]indene-3a-carbonitrile?
The canonical SMILES for (3aS,5aR,10aR)-8-formyl-5a-methyl-6-oxo-1-propan-2-yl-3,4,5,7,8,9,10,10a-octahydro-2H-cyclohepta[g]indene-3a-carbonitrile is CC(C)C1=C2[C@H]3CCC(C=O)CC(=O)[C@]3(C)CC[C@@]2(C#N)CC1.
What is the InChIKey of (3aS,5aR,10aR)-8-formyl-5a-methyl-6-oxo-1-propan-2-yl-3,4,5,7,8,9,10,10a-octahydro-2H-cyclohepta[g]indene-3a-carbonitrile?
The InChIKey is WINZCLRXWCBMHZ-VWZLZXLISA-N. The full InChI is InChI=1S/C20H27NO2/c1-13(2)15-6-7-20(12-21)9-8-19(3)16(18(15)20)5-4-14(11-22)10-17(19)23/h11,13-14,16H,4-10H2,1-3H3/t14?,16-,19-,20-/m1/s1.
What are the key properties of (3aS,5aR,10aR)-8-formyl-5a-methyl-6-oxo-1-propan-2-yl-3,4,5,7,8,9,10,10a-octahydro-2H-cyclohepta[g]indene-3a-carbonitrile?
(3aS,5aR,10aR)-8-formyl-5a-methyl-6-oxo-1-propan-2-yl-3,4,5,7,8,9,10,10a-octahydro-2H-cyclohepta[g]indene-3a-carbonitrile has a molecular weight of 313.44 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5aR,10aR)-8-formyl-5a-methyl-6-oxo-1-propan-2-yl-3,4,5,7,8,9,10,10a-octahydro-2H-cyclohepta[g]indene-3a-carbonitrile is sourced from PubChem (CID 91096666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).