methyl 2-[(4R,4aS,8aS)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-4-(3-methylbut-2-enyl)-5,8-dioxo-4,8a-dihydro-1H-naphthalen-4a-yl]acetate

C29H40O4 — CID 162888201

IUPACmethyl 2-[(4R,4aS,8aS)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-4-(3-methylbut-2-enyl)-5,8-dioxo-4,8a-dihydro-1H-naphthalen-4a-yl]acetate
SMILESCOC(=O)C[C@@]12C(=O)C=C(C/C=C(\C)CCC=C(C)C)C(=O)[C@H]1CC=C(C)[C@H]2CC=C(C)C
InChIInChI=1S/C29H40O4/c1-19(2)9-8-10-21(5)12-14-23-17-26(30)29(18-27(31)33-7)24(15-11-20(3)4)22(6)13-16-25(29)28(23)32/h9,11-13,17,24-25H,8,10,14-16,18H2,1-7H3/b21-12+/t24-,25-,29+/m1/s1
InChIKeyKQRHISQZMXFNKQ-ITPUKWAGSA-N
MW452.64 g/mol
LogP6.64
Rot. Bonds9

About methyl 2-[(4R,4aS,8aS)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-4-(3-methylbut-2-enyl)-5,8-dioxo-4,8a-dihydro-1H-naphthalen-4a-yl]acetate

methyl 2-[(4R,4aS,8aS)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-4-(3-methylbut-2-enyl)-5,8-dioxo-4,8a-dihydro-1H-naphthalen-4a-yl]acetate (PubChem CID 162888201) has the molecular formula C29H40O4 and a molecular weight of 452.64 g/mol. Its IUPAC name is methyl 2-[(4R,4aS,8aS)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-4-(3-methylbut-2-enyl)-5,8-dioxo-4,8a-dihydro-1H-naphthalen-4a-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4R,4aS,8aS)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-4-(3-methylbut-2-enyl)-5,8-dioxo-4,8a-dihydro-1H-naphthalen-4a-yl]acetate
PubChem CID162888201
Molecular FormulaC29H40O4
Molecular Weight452.64 g/mol
Exact Mass452.29
IUPAC Namemethyl 2-[(4R,4aS,8aS)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-4-(3-methylbut-2-enyl)-5,8-dioxo-4,8a-dihydro-1H-naphthalen-4a-yl]acetate
SMILESCOC(=O)C[C@@]12C(=O)C=C(C/C=C(\C)CCC=C(C)C)C(=O)[C@H]1CC=C(C)[C@H]2CC=C(C)C
InChIInChI=1S/C29H40O4/c1-19(2)9-8-10-21(5)12-14-23-17-26(30)29(18-27(31)33-7)24(15-11-20(3)4)22(6)13-16-25(29)28(23)32/h9,11-13,17,24-25H,8,10,14-16,18H2,1-7H3/b21-12+/t24-,25-,29+/m1/s1
InChIKeyKQRHISQZMXFNKQ-ITPUKWAGSA-N
XLogP6.64
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[(4R,4aS,8aS)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-4-(3-methylbut-2-enyl)-5,8-dioxo-4,8a-dihydro-1H-naphthalen-4a-yl]acetate with MolForge

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Related Compounds

methyl (4aR,10aS)-1,1-dimethyl-5,6,9-trioxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-4a-carboxylate
CID 155532075
Labd-7-en-15-oic acid, 6-oxo-, methyl ester
CID 630546
methyl (1R,4aS,10aR)-1,4a-dimethyl-5,8-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 60168016
ethyl (2R)-2-[(2S,8R,8aR)-8,8a-dimethyl-3,7-dioxo-2,8-dihydro-1H-naphthalen-2-yl]propanoate
CID 127025138
methyl (3R)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoate
CID 13918489
dimethyl (2S,3R)-2,3-bis[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]butanedioate
CID 162914073
methyl (3R)-5-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpentanoate
CID 163039848
Methyl 2-[(5S,8aS,1R)-5-(methoxycarbonyl)-5,8a-dimethyl-2-oxo-1,5,6,7,8,4a,8a-heptahydronaphthyl]acetate
CID 500882
ethyl (1R)-1-methyl-2,7-dioxo-3,4,5,6-tetrahydro-1H-naphthalene-4a-carboxylate
CID 374714
ethyl (3E)-3-ethylidene-4-oxocyclotetradecane-1-carboxylate
CID 5470125
methyl 4,4-dimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalene-4a-carboxylate
CID 11149068
methyl (4aS,6S)-4,4-dimethyl-7-oxo-6-prop-2-enyl-2,3,5,6-tetrahydro-1H-naphthalene-4a-carboxylate
CID 11323369

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4R,4aS,8aS)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-4-(3-methylbut-2-enyl)-5,8-dioxo-4,8a-dihydro-1H-naphthalen-4a-yl]acetate?
The IUPAC name of methyl 2-[(4R,4aS,8aS)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-4-(3-methylbut-2-enyl)-5,8-dioxo-4,8a-dihydro-1H-naphthalen-4a-yl]acetate (CID 162888201) is methyl 2-[(4R,4aS,8aS)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-4-(3-methylbut-2-enyl)-5,8-dioxo-4,8a-dihydro-1H-naphthalen-4a-yl]acetate.
What is the SMILES notation for methyl 2-[(4R,4aS,8aS)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-4-(3-methylbut-2-enyl)-5,8-dioxo-4,8a-dihydro-1H-naphthalen-4a-yl]acetate?
The canonical SMILES for methyl 2-[(4R,4aS,8aS)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-4-(3-methylbut-2-enyl)-5,8-dioxo-4,8a-dihydro-1H-naphthalen-4a-yl]acetate is COC(=O)C[C@@]12C(=O)C=C(C/C=C(\C)CCC=C(C)C)C(=O)[C@H]1CC=C(C)[C@H]2CC=C(C)C.
What is the InChIKey of methyl 2-[(4R,4aS,8aS)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-4-(3-methylbut-2-enyl)-5,8-dioxo-4,8a-dihydro-1H-naphthalen-4a-yl]acetate?
The InChIKey is KQRHISQZMXFNKQ-ITPUKWAGSA-N. The full InChI is InChI=1S/C29H40O4/c1-19(2)9-8-10-21(5)12-14-23-17-26(30)29(18-27(31)33-7)24(15-11-20(3)4)22(6)13-16-25(29)28(23)32/h9,11-13,17,24-25H,8,10,14-16,18H2,1-7H3/b21-12+/t24-,25-,29+/m1/s1.
What are the key properties of methyl 2-[(4R,4aS,8aS)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-4-(3-methylbut-2-enyl)-5,8-dioxo-4,8a-dihydro-1H-naphthalen-4a-yl]acetate?
methyl 2-[(4R,4aS,8aS)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-4-(3-methylbut-2-enyl)-5,8-dioxo-4,8a-dihydro-1H-naphthalen-4a-yl]acetate has a molecular weight of 452.64 g/mol, XLogP of 6.64, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4R,4aS,8aS)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-4-(3-methylbut-2-enyl)-5,8-dioxo-4,8a-dihydro-1H-naphthalen-4a-yl]acetate is sourced from PubChem (CID 162888201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).