[1-methyl-4-(6-methyl-3-oxohepta-1,5-dien-2-yl)-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl] 3-methylbutanoate

C20H28O5 — CID 163005365

IUPAC[1-methyl-4-(6-methyl-3-oxohepta-1,5-dien-2-yl)-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl] 3-methylbutanoate
SMILESC=C(C(=O)CC=C(C)C)C1CC2OC2(C)C(=O)C1OC(=O)CC(C)C
InChIInChI=1S/C20H28O5/c1-11(2)7-8-15(21)13(5)14-10-16-20(6,25-16)19(23)18(14)24-17(22)9-12(3)4/h7,12,14,16,18H,5,8-10H2,1-4,6H3
InChIKeyWRTBQRDYSKVOOV-UHFFFAOYSA-N
MW348.44 g/mol
LogP3.17
Rot. Bonds7

About [1-methyl-4-(6-methyl-3-oxohepta-1,5-dien-2-yl)-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl] 3-methylbutanoate

[1-methyl-4-(6-methyl-3-oxohepta-1,5-dien-2-yl)-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl] 3-methylbutanoate (PubChem CID 163005365) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is [1-methyl-4-(6-methyl-3-oxohepta-1,5-dien-2-yl)-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[1-methyl-4-(6-methyl-3-oxohepta-1,5-dien-2-yl)-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl] 3-methylbutanoate
PubChem CID163005365
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name[1-methyl-4-(6-methyl-3-oxohepta-1,5-dien-2-yl)-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl] 3-methylbutanoate
SMILESC=C(C(=O)CC=C(C)C)C1CC2OC2(C)C(=O)C1OC(=O)CC(C)C
InChIInChI=1S/C20H28O5/c1-11(2)7-8-15(21)13(5)14-10-16-20(6,25-16)19(23)18(14)24-17(22)9-12(3)4/h7,12,14,16,18H,5,8-10H2,1-4,6H3
InChIKeyWRTBQRDYSKVOOV-UHFFFAOYSA-N
XLogP3.17
TPSA72.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-methyl-4-(6-methyl-3-oxohepta-1,5-dien-2-yl)-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl] 3-methylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

[(3S)-2-[(1S,4S,6S)-4-acetyloxy-6-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]-6-methylhepta-1,5-dien-3-yl] (Z)-2-methylbut-2-enoate
CID 162658271
[6-(6-hydroperoxy-6-methyl-3-oxohepta-1,4-dien-2-yl)-3,4-dihydroxy-3-methyl-2-oxocyclohexyl] 3-methylbutanoate
CID 162967789
(1R,3S,4R,6R)-1,3-dimethyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
CID 46180474
[(1S,3R,4S,6R)-2-acetyloxy-3,4,5,6-tetrakis(3-methylbutanoyloxy)cyclohexyl] 3-methylbutanoate
CID 11834749
[(1S,2S,6S,8R,9R,10S,12R,14S)-10-hydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-8-yl] 3-methylbutanoate
CID 162936386
[(1S,2S,4R,7R,10R,11R,12R)-4-hydroxy-1,5-dimethyl-9-oxo-8-oxatetracyclo[8.3.1.02,6.07,11]tetradec-5-en-12-yl] 3-methylbutanoate
CID 162874242
[(3aR,4aS,6S,7S,8R,8aR,9aR)-8-acetyloxy-6-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-7-yl] 3-methylbutanoate
CID 163023106
[2,4,6-trihydroxy-3-(3-methylbutanoyloxy)-5-(3-methylbut-2-enoyloxy)cyclohexyl] 3-methylbutanoate
CID 162985905
[4-[2-(4-hydroperoxy-4-methylpent-2-enoyl)oxiran-2-yl]-1-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl] 2-methylbut-2-enoate
CID 163026524
(8-acetyloxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl) 3-methylbutanoate
CID 162890733
(2,10,11-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl) 3-methylbutanoate
CID 14021395
(3,14-dihydroxy-4,8-dimethyl-12-methylidene-11-oxo-10,13-dioxatricyclo[6.4.2.01,9]tetradec-4-en-2-yl) 3-methylbutanoate
CID 162886067

Frequently Asked Questions

What is the IUPAC name of [1-methyl-4-(6-methyl-3-oxohepta-1,5-dien-2-yl)-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl] 3-methylbutanoate?
The IUPAC name of [1-methyl-4-(6-methyl-3-oxohepta-1,5-dien-2-yl)-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl] 3-methylbutanoate (CID 163005365) is [1-methyl-4-(6-methyl-3-oxohepta-1,5-dien-2-yl)-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl] 3-methylbutanoate.
What is the SMILES notation for [1-methyl-4-(6-methyl-3-oxohepta-1,5-dien-2-yl)-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl] 3-methylbutanoate?
The canonical SMILES for [1-methyl-4-(6-methyl-3-oxohepta-1,5-dien-2-yl)-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl] 3-methylbutanoate is C=C(C(=O)CC=C(C)C)C1CC2OC2(C)C(=O)C1OC(=O)CC(C)C.
What is the InChIKey of [1-methyl-4-(6-methyl-3-oxohepta-1,5-dien-2-yl)-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl] 3-methylbutanoate?
The InChIKey is WRTBQRDYSKVOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O5/c1-11(2)7-8-15(21)13(5)14-10-16-20(6,25-16)19(23)18(14)24-17(22)9-12(3)4/h7,12,14,16,18H,5,8-10H2,1-4,6H3.
What are the key properties of [1-methyl-4-(6-methyl-3-oxohepta-1,5-dien-2-yl)-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl] 3-methylbutanoate?
[1-methyl-4-(6-methyl-3-oxohepta-1,5-dien-2-yl)-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl] 3-methylbutanoate has a molecular weight of 348.44 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-4-(6-methyl-3-oxohepta-1,5-dien-2-yl)-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl] 3-methylbutanoate is sourced from PubChem (CID 163005365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).