[2-methyl-6-(2,5,6-triacetyloxy-4-methylcyclohex-3-en-1-yl)hept-2-en-4-yl] 2-methylbut-2-enoate

C26H38O8 — CID 162930434

IUPAC[2-methyl-6-(2,5,6-triacetyloxy-4-methylcyclohex-3-en-1-yl)hept-2-en-4-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC(C=C(C)C)CC(C)C1C(OC(C)=O)C=C(C)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C26H38O8/c1-10-15(4)26(30)34-21(11-14(2)3)12-16(5)23-22(31-18(7)27)13-17(6)24(32-19(8)28)25(23)33-20(9)29/h10-11,13,16,21-25H,12H2,1-9H3
InChIKeyHIOQBMNUCHNSHW-UHFFFAOYSA-N
MW478.58 g/mol
LogP4.23
Rot. Bonds9

About [2-methyl-6-(2,5,6-triacetyloxy-4-methylcyclohex-3-en-1-yl)hept-2-en-4-yl] 2-methylbut-2-enoate

[2-methyl-6-(2,5,6-triacetyloxy-4-methylcyclohex-3-en-1-yl)hept-2-en-4-yl] 2-methylbut-2-enoate (PubChem CID 162930434) has the molecular formula C26H38O8 and a molecular weight of 478.58 g/mol. Its IUPAC name is [2-methyl-6-(2,5,6-triacetyloxy-4-methylcyclohex-3-en-1-yl)hept-2-en-4-yl] 2-methylbut-2-enoate.

Molecular Properties

Compound Name[2-methyl-6-(2,5,6-triacetyloxy-4-methylcyclohex-3-en-1-yl)hept-2-en-4-yl] 2-methylbut-2-enoate
PubChem CID162930434
Molecular FormulaC26H38O8
Molecular Weight478.58 g/mol
Exact Mass478.26
IUPAC Name[2-methyl-6-(2,5,6-triacetyloxy-4-methylcyclohex-3-en-1-yl)hept-2-en-4-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC(C=C(C)C)CC(C)C1C(OC(C)=O)C=C(C)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C26H38O8/c1-10-15(4)26(30)34-21(11-14(2)3)12-16(5)23-22(31-18(7)27)13-17(6)24(32-19(8)28)25(23)33-20(9)29/h10-11,13,16,21-25H,12H2,1-9H3
InChIKeyHIOQBMNUCHNSHW-UHFFFAOYSA-N
XLogP4.23
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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Launch Full Analysis

Related Compounds

[4-acetyloxy-2-(4-acetyloxy-6-methylhept-5-en-2-yl)-5-methylcyclohexyl] 2-methylbut-2-enoate
CID 72807514
[6-[(3aS,4R,5S,8aR)-4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]-2-methylhept-2-en-4-yl] acetate
CID 22832205
[(3S,4R,5R)-5-hydroxy-3-[(E)-2-methylbut-2-enoyl]oxy-6-oxo-4-propan-2-ylcyclohexen-1-yl]methyl (E)-2-methylbut-2-enoate
CID 14589110
[3-acetyloxy-4,5-dihydroxy-2,6-bis(2-methylbut-2-enoyloxy)cyclohexyl] 2-methylbutanoate
CID 162921378
[4-acetyloxy-2,3-dihydroxy-5,6-bis(2-methylbut-2-enoyloxy)cyclohexyl] 2-methylbut-2-enoate
CID 162982236
(3R,4R,5S)-5-acetyloxy-4-[(E)-2-methylbut-2-enoyl]oxy-3-(6-methylheptanoyloxy)cyclohexene-1-carboxylic acid
CID 162954527
[2,3-diacetyloxy-4,5-dihydroxy-6-(3-methylbutanoyloxy)cyclohexyl] 2-methylbut-2-enoate
CID 163048790
[(3R,4S,5R,6S)-3,4,6-triacetyloxy-5-bromocyclohexen-1-yl]methyl acetate
CID 46915875
[(1R,2S,4aR,6S,8S,8aS)-2,8-diacetyloxy-8a-(hydroxymethyl)-4-methyl-6-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl] (E)-2-methylbut-2-enoate
CID 162993908
[(3aR,4R,5E,7S,9S,10E,11aR)-9-acetyloxy-7-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 131878049
[(3R,4S,5S,6S)-3,4,5,6-tetraacetyloxycyclohexen-1-yl]methyl acetate
CID 46915876
[(1S,2R,3R,6S,7S,8R)-6-hydroxy-4-methyl-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate
CID 11053576

Frequently Asked Questions

What is the IUPAC name of [2-methyl-6-(2,5,6-triacetyloxy-4-methylcyclohex-3-en-1-yl)hept-2-en-4-yl] 2-methylbut-2-enoate?
The IUPAC name of [2-methyl-6-(2,5,6-triacetyloxy-4-methylcyclohex-3-en-1-yl)hept-2-en-4-yl] 2-methylbut-2-enoate (CID 162930434) is [2-methyl-6-(2,5,6-triacetyloxy-4-methylcyclohex-3-en-1-yl)hept-2-en-4-yl] 2-methylbut-2-enoate.
What is the SMILES notation for [2-methyl-6-(2,5,6-triacetyloxy-4-methylcyclohex-3-en-1-yl)hept-2-en-4-yl] 2-methylbut-2-enoate?
The canonical SMILES for [2-methyl-6-(2,5,6-triacetyloxy-4-methylcyclohex-3-en-1-yl)hept-2-en-4-yl] 2-methylbut-2-enoate is CC=C(C)C(=O)OC(C=C(C)C)CC(C)C1C(OC(C)=O)C=C(C)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [2-methyl-6-(2,5,6-triacetyloxy-4-methylcyclohex-3-en-1-yl)hept-2-en-4-yl] 2-methylbut-2-enoate?
The InChIKey is HIOQBMNUCHNSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O8/c1-10-15(4)26(30)34-21(11-14(2)3)12-16(5)23-22(31-18(7)27)13-17(6)24(32-19(8)28)25(23)33-20(9)29/h10-11,13,16,21-25H,12H2,1-9H3.
What are the key properties of [2-methyl-6-(2,5,6-triacetyloxy-4-methylcyclohex-3-en-1-yl)hept-2-en-4-yl] 2-methylbut-2-enoate?
[2-methyl-6-(2,5,6-triacetyloxy-4-methylcyclohex-3-en-1-yl)hept-2-en-4-yl] 2-methylbut-2-enoate has a molecular weight of 478.58 g/mol, XLogP of 4.23, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-6-(2,5,6-triacetyloxy-4-methylcyclohex-3-en-1-yl)hept-2-en-4-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 162930434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).