methyl (3R,6R)-3-[4-(2,2-dimethylpropanoyloxy)-6-oxohex-1-en-2-yl]-6-methyl-3-(3-oxopropyl)cyclohexene-1-carboxylate

C23H34O6 — CID 71697802

IUPACmethyl (3R,6R)-3-[4-(2,2-dimethylpropanoyloxy)-6-oxohex-1-en-2-yl]-6-methyl-3-(3-oxopropyl)cyclohexene-1-carboxylate
SMILESC=C(CC(CC=O)OC(=O)C(C)(C)C)[C@]1(CCC=O)C=C(C(=O)OC)[C@H](C)CC1
InChIInChI=1S/C23H34O6/c1-16-8-11-23(10-7-12-24,15-19(16)20(26)28-6)17(2)14-18(9-13-25)29-21(27)22(3,4)5/h12-13,15-16,18H,2,7-11,14H2,1,3-6H3/t16-,18?,23+/m1/s1
InChIKeyQSUJOGQBAYRWMU-PCRBNMLWSA-N
MW406.52 g/mol
LogP3.97
Rot. Bonds10

About methyl (3R,6R)-3-[4-(2,2-dimethylpropanoyloxy)-6-oxohex-1-en-2-yl]-6-methyl-3-(3-oxopropyl)cyclohexene-1-carboxylate

methyl (3R,6R)-3-[4-(2,2-dimethylpropanoyloxy)-6-oxohex-1-en-2-yl]-6-methyl-3-(3-oxopropyl)cyclohexene-1-carboxylate (PubChem CID 71697802) has the molecular formula C23H34O6 and a molecular weight of 406.52 g/mol. Its IUPAC name is methyl (3R,6R)-3-[4-(2,2-dimethylpropanoyloxy)-6-oxohex-1-en-2-yl]-6-methyl-3-(3-oxopropyl)cyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R,6R)-3-[4-(2,2-dimethylpropanoyloxy)-6-oxohex-1-en-2-yl]-6-methyl-3-(3-oxopropyl)cyclohexene-1-carboxylate
PubChem CID71697802
Molecular FormulaC23H34O6
Molecular Weight406.52 g/mol
Exact Mass406.24
IUPAC Namemethyl (3R,6R)-3-[4-(2,2-dimethylpropanoyloxy)-6-oxohex-1-en-2-yl]-6-methyl-3-(3-oxopropyl)cyclohexene-1-carboxylate
SMILESC=C(CC(CC=O)OC(=O)C(C)(C)C)[C@]1(CCC=O)C=C(C(=O)OC)[C@H](C)CC1
InChIInChI=1S/C23H34O6/c1-16-8-11-23(10-7-12-24,15-19(16)20(26)28-6)17(2)14-18(9-13-25)29-21(27)22(3,4)5/h12-13,15-16,18H,2,7-11,14H2,1,3-6H3/t16-,18?,23+/m1/s1
InChIKeyQSUJOGQBAYRWMU-PCRBNMLWSA-N
XLogP3.97
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (3R,6R)-3-[4-(2,2-dimethylpropanoyloxy)-6-oxohex-1-en-2-yl]-6-methyl-3-(3-oxopropyl)cyclohexene-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(1S)-3-methylidene-1-[(2S,3S)-4-methylidene-2-[(E)-2-methyl-3-oxoprop-1-enyl]-5-oxooxolan-3-yl]-4-oxopentyl] (Z)-2-methylbut-2-enoate
CID 137635599
4-Acetoxythorectidaeolide A
CID 72188894
Gersemolide
CID 12000066
Cespitularin K
CID 16083137
Leptofuranin D
CID 9936640
Methyl 5-hexyl-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134137265
methyl 5-[(E)-4-(3-methoxycarbonyl-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)but-2-enyl]-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134146462
Methyl 5-[4-(3-methoxycarbonyl-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)butyl]-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134147741
Cespihypotin R
CID 25178793
(4S,5S,7Z,10S)-4-ethoxy-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),7-diene-6,12-dione
CID 132566255
(2R)-5-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]-2-[(3R)-5-oxooxolan-3-yl]-2,3-dihydropyran-6-one
CID 11069413
Leptofuranin C
CID 9827697

Frequently Asked Questions

What is the IUPAC name of methyl (3R,6R)-3-[4-(2,2-dimethylpropanoyloxy)-6-oxohex-1-en-2-yl]-6-methyl-3-(3-oxopropyl)cyclohexene-1-carboxylate?
The IUPAC name of methyl (3R,6R)-3-[4-(2,2-dimethylpropanoyloxy)-6-oxohex-1-en-2-yl]-6-methyl-3-(3-oxopropyl)cyclohexene-1-carboxylate (CID 71697802) is methyl (3R,6R)-3-[4-(2,2-dimethylpropanoyloxy)-6-oxohex-1-en-2-yl]-6-methyl-3-(3-oxopropyl)cyclohexene-1-carboxylate.
What is the SMILES notation for methyl (3R,6R)-3-[4-(2,2-dimethylpropanoyloxy)-6-oxohex-1-en-2-yl]-6-methyl-3-(3-oxopropyl)cyclohexene-1-carboxylate?
The canonical SMILES for methyl (3R,6R)-3-[4-(2,2-dimethylpropanoyloxy)-6-oxohex-1-en-2-yl]-6-methyl-3-(3-oxopropyl)cyclohexene-1-carboxylate is C=C(CC(CC=O)OC(=O)C(C)(C)C)[C@]1(CCC=O)C=C(C(=O)OC)[C@H](C)CC1.
What is the InChIKey of methyl (3R,6R)-3-[4-(2,2-dimethylpropanoyloxy)-6-oxohex-1-en-2-yl]-6-methyl-3-(3-oxopropyl)cyclohexene-1-carboxylate?
The InChIKey is QSUJOGQBAYRWMU-PCRBNMLWSA-N. The full InChI is InChI=1S/C23H34O6/c1-16-8-11-23(10-7-12-24,15-19(16)20(26)28-6)17(2)14-18(9-13-25)29-21(27)22(3,4)5/h12-13,15-16,18H,2,7-11,14H2,1,3-6H3/t16-,18?,23+/m1/s1.
What are the key properties of methyl (3R,6R)-3-[4-(2,2-dimethylpropanoyloxy)-6-oxohex-1-en-2-yl]-6-methyl-3-(3-oxopropyl)cyclohexene-1-carboxylate?
methyl (3R,6R)-3-[4-(2,2-dimethylpropanoyloxy)-6-oxohex-1-en-2-yl]-6-methyl-3-(3-oxopropyl)cyclohexene-1-carboxylate has a molecular weight of 406.52 g/mol, XLogP of 3.97, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,6R)-3-[4-(2,2-dimethylpropanoyloxy)-6-oxohex-1-en-2-yl]-6-methyl-3-(3-oxopropyl)cyclohexene-1-carboxylate is sourced from PubChem (CID 71697802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).