[4-(5-methoxy-3-methyl-5-oxopent-3-enyl)-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] 4,5-dimethyl-3,4-dihydropyrazole-5-carboxylate

C27H42N2O4 — CID 162846719

IUPAC[4-(5-methoxy-3-methyl-5-oxopent-3-enyl)-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] 4,5-dimethyl-3,4-dihydropyrazole-5-carboxylate
SMILESCOC(=O)C=C(C)CCC1(C)C(C)CC(OC(=O)C2(C)N=NCC2C)C2(C)C(C)=CCCC12
InChIInChI=1S/C27H42N2O4/c1-17(14-23(30)32-8)12-13-25(5)19(3)15-22(26(6)18(2)10-9-11-21(25)26)33-24(31)27(7)20(4)16-28-29-27/h10,14,19-22H,9,11-13,15-16H2,1-8H3
InChIKeyKCVCQNTUDNRSLY-UHFFFAOYSA-N
MW458.64 g/mol
LogP6.07
Rot. Bonds6

About [4-(5-methoxy-3-methyl-5-oxopent-3-enyl)-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] 4,5-dimethyl-3,4-dihydropyrazole-5-carboxylate

[4-(5-methoxy-3-methyl-5-oxopent-3-enyl)-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] 4,5-dimethyl-3,4-dihydropyrazole-5-carboxylate (PubChem CID 162846719) has the molecular formula C27H42N2O4 and a molecular weight of 458.64 g/mol. Its IUPAC name is [4-(5-methoxy-3-methyl-5-oxopent-3-enyl)-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] 4,5-dimethyl-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Name[4-(5-methoxy-3-methyl-5-oxopent-3-enyl)-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] 4,5-dimethyl-3,4-dihydropyrazole-5-carboxylate
PubChem CID162846719
Molecular FormulaC27H42N2O4
Molecular Weight458.64 g/mol
Exact Mass458.31
IUPAC Name[4-(5-methoxy-3-methyl-5-oxopent-3-enyl)-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] 4,5-dimethyl-3,4-dihydropyrazole-5-carboxylate
SMILESCOC(=O)C=C(C)CCC1(C)C(C)CC(OC(=O)C2(C)N=NCC2C)C2(C)C(C)=CCCC12
InChIInChI=1S/C27H42N2O4/c1-17(14-23(30)32-8)12-13-25(5)19(3)15-22(26(6)18(2)10-9-11-21(25)26)33-24(31)27(7)20(4)16-28-29-27/h10,14,19-22H,9,11-13,15-16H2,1-8H3
InChIKeyKCVCQNTUDNRSLY-UHFFFAOYSA-N
XLogP6.07
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.64
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-(5-methoxy-3-methyl-5-oxopent-3-enyl)-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] 4,5-dimethyl-3,4-dihydropyrazole-5-carboxylate with MolForge

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Related Compounds

(Z)-5-[(1S,2R,4R,4aR,8aR)-1,2,4a,5-tetramethyl-4-[(E)-2-methylbut-2-enoyl]oxy-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
CID 102580794
[(1R,3R,4R,4aR,8aR)-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] acetate
CID 162922357
[(1R,3R,4R,4aS,8aR)-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] (Z)-2-methylbut-2-enoate
CID 101297701
methyl 3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enoate
CID 162893047
8-hydroxy-5-(5-hydroxy-3-methylpent-3-enyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 78409891
[5-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl] acetate
CID 162973915
(E)-5-[(1R,2S,4aS,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol
CID 102357097
(3S,4R,4aR,8aR)-3,4,8,8a-tetramethyl-4-(3-oxobutyl)-3,4a,5,6-tetrahydro-1H-naphthalen-2-one
CID 10869558
[(4aR,5R,7R,8S,8aR)-5-hydroxy-8-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 177437742
5-[(E)-4-carboxy-3-methylbut-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 5371420
ethyl (E)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoate
CID 11131790
3-methyl-N-(2-oxopiperidin-3-yl)-5-(1,2,6-trimethylcyclohex-2-en-1-yl)pent-2-enamide
CID 75049088

Frequently Asked Questions

What is the IUPAC name of [4-(5-methoxy-3-methyl-5-oxopent-3-enyl)-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] 4,5-dimethyl-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of [4-(5-methoxy-3-methyl-5-oxopent-3-enyl)-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] 4,5-dimethyl-3,4-dihydropyrazole-5-carboxylate (CID 162846719) is [4-(5-methoxy-3-methyl-5-oxopent-3-enyl)-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] 4,5-dimethyl-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for [4-(5-methoxy-3-methyl-5-oxopent-3-enyl)-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] 4,5-dimethyl-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for [4-(5-methoxy-3-methyl-5-oxopent-3-enyl)-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] 4,5-dimethyl-3,4-dihydropyrazole-5-carboxylate is COC(=O)C=C(C)CCC1(C)C(C)CC(OC(=O)C2(C)N=NCC2C)C2(C)C(C)=CCCC12.
What is the InChIKey of [4-(5-methoxy-3-methyl-5-oxopent-3-enyl)-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] 4,5-dimethyl-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is KCVCQNTUDNRSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N2O4/c1-17(14-23(30)32-8)12-13-25(5)19(3)15-22(26(6)18(2)10-9-11-21(25)26)33-24(31)27(7)20(4)16-28-29-27/h10,14,19-22H,9,11-13,15-16H2,1-8H3.
What are the key properties of [4-(5-methoxy-3-methyl-5-oxopent-3-enyl)-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] 4,5-dimethyl-3,4-dihydropyrazole-5-carboxylate?
[4-(5-methoxy-3-methyl-5-oxopent-3-enyl)-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] 4,5-dimethyl-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 458.64 g/mol, XLogP of 6.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-methoxy-3-methyl-5-oxopent-3-enyl)-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] 4,5-dimethyl-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 162846719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).