4-O-[[5-(5-methoxy-3-methyl-5-oxopent-3-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl] 1-O-methyl butanedioate

C26H40O6 — CID 163030775

IUPAC4-O-[[5-(5-methoxy-3-methyl-5-oxopent-3-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl] 1-O-methyl butanedioate
SMILESC=C1CCC2C(C)(COC(=O)CCC(=O)OC)CCCC2(C)C1CCC(C)=CC(=O)OC
InChIInChI=1S/C26H40O6/c1-18(16-24(29)31-6)8-10-20-19(2)9-11-21-25(3,14-7-15-26(20,21)4)17-32-23(28)13-12-22(27)30-5/h16,20-21H,2,7-15,17H2,1,3-6H3
InChIKeyUTSHJHGOFCOBMA-UHFFFAOYSA-N
MW448.60 g/mol
LogP5.16
Rot. Bonds9

About 4-O-[[5-(5-methoxy-3-methyl-5-oxopent-3-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl] 1-O-methyl butanedioate

4-O-[[5-(5-methoxy-3-methyl-5-oxopent-3-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl] 1-O-methyl butanedioate (PubChem CID 163030775) has the molecular formula C26H40O6 and a molecular weight of 448.60 g/mol. Its IUPAC name is 4-O-[[5-(5-methoxy-3-methyl-5-oxopent-3-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl] 1-O-methyl butanedioate.

Molecular Properties

Compound Name4-O-[[5-(5-methoxy-3-methyl-5-oxopent-3-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl] 1-O-methyl butanedioate
PubChem CID163030775
Molecular FormulaC26H40O6
Molecular Weight448.60 g/mol
Exact Mass448.28
IUPAC Name4-O-[[5-(5-methoxy-3-methyl-5-oxopent-3-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl] 1-O-methyl butanedioate
SMILESC=C1CCC2C(C)(COC(=O)CCC(=O)OC)CCCC2(C)C1CCC(C)=CC(=O)OC
InChIInChI=1S/C26H40O6/c1-18(16-24(29)31-6)8-10-20-19(2)9-11-21-25(3,14-7-15-26(20,21)4)17-32-23(28)13-12-22(27)30-5/h16,20-21H,2,7-15,17H2,1,3-6H3
InChIKeyUTSHJHGOFCOBMA-UHFFFAOYSA-N
XLogP5.16
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.60
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-O-[[5-(5-methoxy-3-methyl-5-oxopent-3-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl] 1-O-methyl butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R,4aR,5S,8aR)-5-[(E)-5-methoxy-3-methyl-5-oxopent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl (3S)-5-[(1R,2R)-2-hydroxy-2,6,6-trimethylcyclohexyl]-3-methylpentanoate
CID 162906280
(E)-5-[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid
CID 15558527
4-[[5-(3-hydroxy-3-methylpent-4-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-4-oxobutanoic acid
CID 75179833
methyl 5-(6,8a-dimethyl-2,5-dimethylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpent-2-enoate
CID 163040374
methyl (E)-5-[(1S,4aR,5S,6E,8aR)-5-(acetyloxymethyl)-6-hydroxyimino-5,8a-dimethyl-2-methylidene-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate
CID 11407076
4-[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]butan-2-one
CID 101282025
methyl (1S,4aR,5S)-1,4a-dimethyl-6-methylidene-5-[(E)-3-methylpent-3-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 10903245
(Z)-5-[(1S,4aR,5S,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-en-1-ol
CID 162958293
methyl (1S,4aR,5S,8aR)-5-[(Z)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 162968071
(3R)-5-[(1S,4aR,5R,8aR)-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid
CID 163058384
[(1R,4aS,5R,8aS)-1,4a-dimethyl-6-methylidene-5-(3-methylidenepent-4-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 162867400
(E)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enal
CID 14165625

Frequently Asked Questions

What is the IUPAC name of 4-O-[[5-(5-methoxy-3-methyl-5-oxopent-3-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl] 1-O-methyl butanedioate?
The IUPAC name of 4-O-[[5-(5-methoxy-3-methyl-5-oxopent-3-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl] 1-O-methyl butanedioate (CID 163030775) is 4-O-[[5-(5-methoxy-3-methyl-5-oxopent-3-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl] 1-O-methyl butanedioate.
What is the SMILES notation for 4-O-[[5-(5-methoxy-3-methyl-5-oxopent-3-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl] 1-O-methyl butanedioate?
The canonical SMILES for 4-O-[[5-(5-methoxy-3-methyl-5-oxopent-3-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl] 1-O-methyl butanedioate is C=C1CCC2C(C)(COC(=O)CCC(=O)OC)CCCC2(C)C1CCC(C)=CC(=O)OC.
What is the InChIKey of 4-O-[[5-(5-methoxy-3-methyl-5-oxopent-3-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl] 1-O-methyl butanedioate?
The InChIKey is UTSHJHGOFCOBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O6/c1-18(16-24(29)31-6)8-10-20-19(2)9-11-21-25(3,14-7-15-26(20,21)4)17-32-23(28)13-12-22(27)30-5/h16,20-21H,2,7-15,17H2,1,3-6H3.
What are the key properties of 4-O-[[5-(5-methoxy-3-methyl-5-oxopent-3-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl] 1-O-methyl butanedioate?
4-O-[[5-(5-methoxy-3-methyl-5-oxopent-3-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl] 1-O-methyl butanedioate has a molecular weight of 448.60 g/mol, XLogP of 5.16, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[[5-(5-methoxy-3-methyl-5-oxopent-3-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl] 1-O-methyl butanedioate is sourced from PubChem (CID 163030775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).