methyl (1S,2R,5S)-2-methoxy-5-[(1R,4S,5R)-4-methoxy-5-methoxycarbonyl-2-methylcyclohex-2-en-1-yl]oxy-4-methylcyclohex-3-ene-1-carboxylate

C20H30O7 — CID 10596068

IUPACmethyl (1S,2R,5S)-2-methoxy-5-[(1R,4S,5R)-4-methoxy-5-methoxycarbonyl-2-methylcyclohex-2-en-1-yl]oxy-4-methylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@H](O[C@@H]2C[C@@H](C(=O)OC)[C@@H](OC)C=C2C)C(C)=C[C@H]1OC
InChIInChI=1S/C20H30O7/c1-11-7-17(23-3)13(19(21)25-5)9-15(11)27-16-10-14(20(22)26-6)18(24-4)8-12(16)2/h7-8,13-18H,9-10H2,1-6H3/t13-,14+,15-,16+,17+,18-
InChIKeyXVJSCRKRQXPAQQ-PTZATXGZSA-N
MW382.45 g/mol
LogP2.05
Rot. Bonds6

About methyl (1S,2R,5S)-2-methoxy-5-[(1R,4S,5R)-4-methoxy-5-methoxycarbonyl-2-methylcyclohex-2-en-1-yl]oxy-4-methylcyclohex-3-ene-1-carboxylate

methyl (1S,2R,5S)-2-methoxy-5-[(1R,4S,5R)-4-methoxy-5-methoxycarbonyl-2-methylcyclohex-2-en-1-yl]oxy-4-methylcyclohex-3-ene-1-carboxylate (PubChem CID 10596068) has the molecular formula C20H30O7 and a molecular weight of 382.45 g/mol. Its IUPAC name is methyl (1S,2R,5S)-2-methoxy-5-[(1R,4S,5R)-4-methoxy-5-methoxycarbonyl-2-methylcyclohex-2-en-1-yl]oxy-4-methylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,5S)-2-methoxy-5-[(1R,4S,5R)-4-methoxy-5-methoxycarbonyl-2-methylcyclohex-2-en-1-yl]oxy-4-methylcyclohex-3-ene-1-carboxylate
PubChem CID10596068
Molecular FormulaC20H30O7
Molecular Weight382.45 g/mol
Exact Mass382.20
IUPAC Namemethyl (1S,2R,5S)-2-methoxy-5-[(1R,4S,5R)-4-methoxy-5-methoxycarbonyl-2-methylcyclohex-2-en-1-yl]oxy-4-methylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@H](O[C@@H]2C[C@@H](C(=O)OC)[C@@H](OC)C=C2C)C(C)=C[C@H]1OC
InChIInChI=1S/C20H30O7/c1-11-7-17(23-3)13(19(21)25-5)9-15(11)27-16-10-14(20(22)26-6)18(24-4)8-12(16)2/h7-8,13-18H,9-10H2,1-6H3/t13-,14+,15-,16+,17+,18-
InChIKeyXVJSCRKRQXPAQQ-PTZATXGZSA-N
XLogP2.05
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (1S,2R,5S)-2-methoxy-5-[(1R,4S,5R)-4-methoxy-5-methoxycarbonyl-2-methylcyclohex-2-en-1-yl]oxy-4-methylcyclohex-3-ene-1-carboxylate with MolForge

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Related Compounds

tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
dimethyl 4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate
CID 3271327
cis-dimethyl (1R,2S)-4-methoxycyclopentane-1,2-dicarboxylate
CID 14489527
dimethyl (1R,2S,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate
CID 174166263
trans-dimethyl (1R,2R)-4-(hydroxymethyl)cyclopentane-1,2-dicarboxylate
CID 10330914
3-methoxycarbonyl-5-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 70926471
trans-methyl (1S,2S)-2-(4-methylbenzoyl)cyclopropane-1-carboxylate
CID 99992932
methyl (1R,4R)-4-amino-2-methylcyclopent-2-ene-1-carboxylate;hydrochloride
CID 146346373
methyl 2,6-dimethylcyclohepta-2,4,6-triene-1-carboxylate
CID 12670723
methyl (2S)-2-carbonochloridoylcyclopropane-1-carboxylate
CID 140893068
hexamethyl (2S,3R,6R,7S,10S,11R)-1,2,3,4,5,6,7,8,9,10,11,12-dodecahydrotriphenylene-2,3,6,7,10,11-hexacarboxylate
CID 7163303

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,5S)-2-methoxy-5-[(1R,4S,5R)-4-methoxy-5-methoxycarbonyl-2-methylcyclohex-2-en-1-yl]oxy-4-methylcyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1S,2R,5S)-2-methoxy-5-[(1R,4S,5R)-4-methoxy-5-methoxycarbonyl-2-methylcyclohex-2-en-1-yl]oxy-4-methylcyclohex-3-ene-1-carboxylate (CID 10596068) is methyl (1S,2R,5S)-2-methoxy-5-[(1R,4S,5R)-4-methoxy-5-methoxycarbonyl-2-methylcyclohex-2-en-1-yl]oxy-4-methylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,2R,5S)-2-methoxy-5-[(1R,4S,5R)-4-methoxy-5-methoxycarbonyl-2-methylcyclohex-2-en-1-yl]oxy-4-methylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1S,2R,5S)-2-methoxy-5-[(1R,4S,5R)-4-methoxy-5-methoxycarbonyl-2-methylcyclohex-2-en-1-yl]oxy-4-methylcyclohex-3-ene-1-carboxylate is COC(=O)[C@H]1C[C@H](O[C@@H]2C[C@@H](C(=O)OC)[C@@H](OC)C=C2C)C(C)=C[C@H]1OC.
What is the InChIKey of methyl (1S,2R,5S)-2-methoxy-5-[(1R,4S,5R)-4-methoxy-5-methoxycarbonyl-2-methylcyclohex-2-en-1-yl]oxy-4-methylcyclohex-3-ene-1-carboxylate?
The InChIKey is XVJSCRKRQXPAQQ-PTZATXGZSA-N. The full InChI is InChI=1S/C20H30O7/c1-11-7-17(23-3)13(19(21)25-5)9-15(11)27-16-10-14(20(22)26-6)18(24-4)8-12(16)2/h7-8,13-18H,9-10H2,1-6H3/t13-,14+,15-,16+,17+,18-.
What are the key properties of methyl (1S,2R,5S)-2-methoxy-5-[(1R,4S,5R)-4-methoxy-5-methoxycarbonyl-2-methylcyclohex-2-en-1-yl]oxy-4-methylcyclohex-3-ene-1-carboxylate?
methyl (1S,2R,5S)-2-methoxy-5-[(1R,4S,5R)-4-methoxy-5-methoxycarbonyl-2-methylcyclohex-2-en-1-yl]oxy-4-methylcyclohex-3-ene-1-carboxylate has a molecular weight of 382.45 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,5S)-2-methoxy-5-[(1R,4S,5R)-4-methoxy-5-methoxycarbonyl-2-methylcyclohex-2-en-1-yl]oxy-4-methylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 10596068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).