4-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;ethane;3-ethenyl-1-methyl-2-[(Z)-prop-1-enyl]pyrrole

C31H51NO2 — CID 144706247

IUPAC4-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;ethane;3-ethenyl-1-methyl-2-[(Z)-prop-1-enyl]pyrrole
SMILESC=C1CCC2CC(C3(C)CCC(O)CC3CO)CCC12C.C=Cc1ccn(C)c1/C=C\C.CC
InChIInChI=1S/C19H32O2.C10H13N.C2H6/c1-13-4-5-14-10-15(6-8-18(13,14)2)19(3)9-7-17(21)11-16(19)12-20;1-4-6-10-9(5-2)7-8-11(10)3;1-2/h14-17,20-21H,1,4-12H2,2-3H3;4-8H,2H2,1,3H3;1-2H3/b;6-4-;
InChIKeyIGYTUYFVDIQSQW-GONQOWGMSA-N
MW469.75 g/mol
LogP7.65
Rot. Bonds4

About 4-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;ethane;3-ethenyl-1-methyl-2-[(Z)-prop-1-enyl]pyrrole

4-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;ethane;3-ethenyl-1-methyl-2-[(Z)-prop-1-enyl]pyrrole (PubChem CID 144706247) has the molecular formula C31H51NO2 and a molecular weight of 469.75 g/mol. Its IUPAC name is 4-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;ethane;3-ethenyl-1-methyl-2-[(Z)-prop-1-enyl]pyrrole.

Molecular Properties

Compound Name4-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;ethane;3-ethenyl-1-methyl-2-[(Z)-prop-1-enyl]pyrrole
PubChem CID144706247
Molecular FormulaC31H51NO2
Molecular Weight469.75 g/mol
Exact Mass469.39
IUPAC Name4-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;ethane;3-ethenyl-1-methyl-2-[(Z)-prop-1-enyl]pyrrole
SMILESC=C1CCC2CC(C3(C)CCC(O)CC3CO)CCC12C.C=Cc1ccn(C)c1/C=C\C.CC
InChIInChI=1S/C19H32O2.C10H13N.C2H6/c1-13-4-5-14-10-15(6-8-18(13,14)2)19(3)9-7-17(21)11-16(19)12-20;1-4-6-10-9(5-2)7-8-11(10)3;1-2/h14-17,20-21H,1,4-12H2,2-3H3;4-8H,2H2,1,3H3;1-2H3/b;6-4-;
InChIKeyIGYTUYFVDIQSQW-GONQOWGMSA-N
XLogP7.65
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.75
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,3S,4R)-4-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(2-hydroxyethyl)-4-methylcyclohexan-1-ol;ethane
CID 142951401
(1S,3S,4R)-4-[(1E,7aS)-1-ethylidene-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
CID 70801793
4-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;N,2-dimethylpropanamide
CID 144706298
(1S,3S,4R)-4-[(4S,7aR)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
CID 11427263
4-(1,7a-dimethyl-3,3a,4,5,6,7-hexahydroinden-5-yl)-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;methanamine
CID 144706233
(1S,3S,4R)-4-[(7aS)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methyl-3-(2-pyrrolidin-1-ylethoxy)cyclohexan-1-ol
CID 142951406
4-[1-(furan-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
CID 144726467
[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methylazanium
CID 140760677
(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-[(cyclopropylmethylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
CID 90423729
1-[[(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-3-benzylurea
CID 90424140
1-[[(3aS,4R,5R,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-3-benzylurea
CID 86268904
(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[1,3-benzodioxol-5-yl(methyl)amino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
CID 118953857

Frequently Asked Questions

What is the IUPAC name of 4-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;ethane;3-ethenyl-1-methyl-2-[(Z)-prop-1-enyl]pyrrole?
The IUPAC name of 4-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;ethane;3-ethenyl-1-methyl-2-[(Z)-prop-1-enyl]pyrrole (CID 144706247) is 4-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;ethane;3-ethenyl-1-methyl-2-[(Z)-prop-1-enyl]pyrrole.
What is the SMILES notation for 4-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;ethane;3-ethenyl-1-methyl-2-[(Z)-prop-1-enyl]pyrrole?
The canonical SMILES for 4-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;ethane;3-ethenyl-1-methyl-2-[(Z)-prop-1-enyl]pyrrole is C=C1CCC2CC(C3(C)CCC(O)CC3CO)CCC12C.C=Cc1ccn(C)c1/C=C\C.CC.
What is the InChIKey of 4-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;ethane;3-ethenyl-1-methyl-2-[(Z)-prop-1-enyl]pyrrole?
The InChIKey is IGYTUYFVDIQSQW-GONQOWGMSA-N. The full InChI is InChI=1S/C19H32O2.C10H13N.C2H6/c1-13-4-5-14-10-15(6-8-18(13,14)2)19(3)9-7-17(21)11-16(19)12-20;1-4-6-10-9(5-2)7-8-11(10)3;1-2/h14-17,20-21H,1,4-12H2,2-3H3;4-8H,2H2,1,3H3;1-2H3/b;6-4-;.
What are the key properties of 4-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;ethane;3-ethenyl-1-methyl-2-[(Z)-prop-1-enyl]pyrrole?
4-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;ethane;3-ethenyl-1-methyl-2-[(Z)-prop-1-enyl]pyrrole has a molecular weight of 469.75 g/mol, XLogP of 7.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;ethane;3-ethenyl-1-methyl-2-[(Z)-prop-1-enyl]pyrrole is sourced from PubChem (CID 144706247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).