(4aS,6S)-6-[(2Z)-4-methoxy-1-methyl-2-(2-oxopropylidene)cyclohexyl]-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroquinolin-2-one;ethane;2-methylpropane

C30H57NO3 — CID 145221608

IUPAC(4aS,6S)-6-[(2Z)-4-methoxy-1-methyl-2-(2-oxopropylidene)cyclohexyl]-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroquinolin-2-one;ethane;2-methylpropane
SMILESCC.CC.CC(C)C.COC1CCC(C)([C@H]2CCC3(C)NC(=O)CC[C@H]3C2C)/C(=C\C(C)=O)C1
InChIInChI=1S/C22H35NO3.C4H10.2C2H6/c1-14(24)12-16-13-17(26-5)8-10-21(16,3)18-9-11-22(4)19(15(18)2)6-7-20(25)23-22;1-4(2)3;2*1-2/h12,15,17-19H,6-11,13H2,1-5H3,(H,23,25);4H,1-3H3;2*1-2H3/b16-12-;;;/t15?,17?,18-,19-,21?,22?;;;/m0.../s1
InChIKeySFAPHZWGDRPZBU-DEXNTRIDSA-N
MW479.79 g/mol
LogP7.75
Rot. Bonds3

About (4aS,6S)-6-[(2Z)-4-methoxy-1-methyl-2-(2-oxopropylidene)cyclohexyl]-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroquinolin-2-one;ethane;2-methylpropane

(4aS,6S)-6-[(2Z)-4-methoxy-1-methyl-2-(2-oxopropylidene)cyclohexyl]-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroquinolin-2-one;ethane;2-methylpropane (PubChem CID 145221608) has the molecular formula C30H57NO3 and a molecular weight of 479.79 g/mol. Its IUPAC name is (4aS,6S)-6-[(2Z)-4-methoxy-1-methyl-2-(2-oxopropylidene)cyclohexyl]-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroquinolin-2-one;ethane;2-methylpropane.

Molecular Properties

Compound Name(4aS,6S)-6-[(2Z)-4-methoxy-1-methyl-2-(2-oxopropylidene)cyclohexyl]-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroquinolin-2-one;ethane;2-methylpropane
PubChem CID145221608
Molecular FormulaC30H57NO3
Molecular Weight479.79 g/mol
Exact Mass479.43
IUPAC Name(4aS,6S)-6-[(2Z)-4-methoxy-1-methyl-2-(2-oxopropylidene)cyclohexyl]-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroquinolin-2-one;ethane;2-methylpropane
SMILESCC.CC.CC(C)C.COC1CCC(C)([C@H]2CCC3(C)NC(=O)CC[C@H]3C2C)/C(=C\C(C)=O)C1
InChIInChI=1S/C22H35NO3.C4H10.2C2H6/c1-14(24)12-16-13-17(26-5)8-10-21(16,3)18-9-11-22(4)19(15(18)2)6-7-20(25)23-22;1-4(2)3;2*1-2/h12,15,17-19H,6-11,13H2,1-5H3,(H,23,25);4H,1-3H3;2*1-2H3/b16-12-;;;/t15?,17?,18-,19-,21?,22?;;;/m0.../s1
InChIKeySFAPHZWGDRPZBU-DEXNTRIDSA-N
XLogP7.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.79
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4aS,6S)-6-[(2Z)-4-methoxy-1-methyl-2-(2-oxopropylidene)cyclohexyl]-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroquinolin-2-one;ethane;2-methylpropane?
The IUPAC name of (4aS,6S)-6-[(2Z)-4-methoxy-1-methyl-2-(2-oxopropylidene)cyclohexyl]-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroquinolin-2-one;ethane;2-methylpropane (CID 145221608) is (4aS,6S)-6-[(2Z)-4-methoxy-1-methyl-2-(2-oxopropylidene)cyclohexyl]-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroquinolin-2-one;ethane;2-methylpropane.
What is the SMILES notation for (4aS,6S)-6-[(2Z)-4-methoxy-1-methyl-2-(2-oxopropylidene)cyclohexyl]-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroquinolin-2-one;ethane;2-methylpropane?
The canonical SMILES for (4aS,6S)-6-[(2Z)-4-methoxy-1-methyl-2-(2-oxopropylidene)cyclohexyl]-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroquinolin-2-one;ethane;2-methylpropane is CC.CC.CC(C)C.COC1CCC(C)([C@H]2CCC3(C)NC(=O)CC[C@H]3C2C)/C(=C\C(C)=O)C1.
What is the InChIKey of (4aS,6S)-6-[(2Z)-4-methoxy-1-methyl-2-(2-oxopropylidene)cyclohexyl]-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroquinolin-2-one;ethane;2-methylpropane?
The InChIKey is SFAPHZWGDRPZBU-DEXNTRIDSA-N. The full InChI is InChI=1S/C22H35NO3.C4H10.2C2H6/c1-14(24)12-16-13-17(26-5)8-10-21(16,3)18-9-11-22(4)19(15(18)2)6-7-20(25)23-22;1-4(2)3;2*1-2/h12,15,17-19H,6-11,13H2,1-5H3,(H,23,25);4H,1-3H3;2*1-2H3/b16-12-;;;/t15?,17?,18-,19-,21?,22?;;;/m0.../s1.
What are the key properties of (4aS,6S)-6-[(2Z)-4-methoxy-1-methyl-2-(2-oxopropylidene)cyclohexyl]-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroquinolin-2-one;ethane;2-methylpropane?
(4aS,6S)-6-[(2Z)-4-methoxy-1-methyl-2-(2-oxopropylidene)cyclohexyl]-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroquinolin-2-one;ethane;2-methylpropane has a molecular weight of 479.79 g/mol, XLogP of 7.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6S)-6-[(2Z)-4-methoxy-1-methyl-2-(2-oxopropylidene)cyclohexyl]-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroquinolin-2-one;ethane;2-methylpropane is sourced from PubChem (CID 145221608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).