ethyl (1R,6S,7S,9S)-9-methoxybicyclo[4.2.1]nona-2,4-diene-7-carboxylate

C13H18O3 — CID 139250183

IUPACethyl (1R,6S,7S,9S)-9-methoxybicyclo[4.2.1]nona-2,4-diene-7-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]2C=CC=C[C@@H]1[C@H]2OC
InChIInChI=1S/C13H18O3/c1-3-16-13(14)11-8-9-6-4-5-7-10(11)12(9)15-2/h4-7,9-12H,3,8H2,1-2H3/t9-,10-,11-,12-/m0/s1
InChIKeyWUTHFPXLSJBXIP-BJDJZHNGSA-N
MW222.28 g/mol
LogP1.94
Rot. Bonds3

About ethyl (1R,6S,7S,9S)-9-methoxybicyclo[4.2.1]nona-2,4-diene-7-carboxylate

ethyl (1R,6S,7S,9S)-9-methoxybicyclo[4.2.1]nona-2,4-diene-7-carboxylate (PubChem CID 139250183) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is ethyl (1R,6S,7S,9S)-9-methoxybicyclo[4.2.1]nona-2,4-diene-7-carboxylate.

Molecular Properties

Compound Nameethyl (1R,6S,7S,9S)-9-methoxybicyclo[4.2.1]nona-2,4-diene-7-carboxylate
PubChem CID139250183
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Nameethyl (1R,6S,7S,9S)-9-methoxybicyclo[4.2.1]nona-2,4-diene-7-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]2C=CC=C[C@@H]1[C@H]2OC
InChIInChI=1S/C13H18O3/c1-3-16-13(14)11-8-9-6-4-5-7-10(11)12(9)15-2/h4-7,9-12H,3,8H2,1-2H3/t9-,10-,11-,12-/m0/s1
InChIKeyWUTHFPXLSJBXIP-BJDJZHNGSA-N
XLogP1.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl (1R,6S,7S,9S)-9-methoxybicyclo[4.2.1]nona-2,4-diene-7-carboxylate with MolForge

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Related Compounds

ethyl (1'S,6'S,7'S)-spiro[1,3-dioxolane-2,9'-bicyclo[4.2.1]nona-2,4-diene]-7'-carboxylate
CID 11322661
ethyl (1R,6R,7S)-5-methoxybicyclo[4.2.1]nona-2,4-diene-7-carboxylate
CID 139250186
ethyl (1R,6S,7R)-2-methoxybicyclo[4.2.1]nona-2,4-diene-7-carboxylate
CID 139250191
Umesgqharyuxhr-tumwxbprsa-
CID 23256434
methyl (1S,2S,4S)-2-ethenyl-4-ethoxycyclopentane-1-carboxylate
CID 101616353
methyl (1S,2R,4S)-2-ethenyl-4-ethoxycyclopentane-1-carboxylate
CID 101616360
methyl 2-[(1S,2R,5R)-1-[(Z)-pent-2-enyl]-6-oxabicyclo[3.1.0]hexan-2-yl]acetate
CID 11447428
methyl 2-[(1S,2R,5R)-1-pent-2-enyl-6-oxabicyclo[3.1.0]hexan-2-yl]acetate
CID 57170733
methyl (2R,3S)-7-hydroxy-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59710770
2-O-(cyclohexa-2,4-dien-1-ylmethyl) 1-O-methyl (1S,2S,4R)-4-hydroxycyclopentane-1,2-dicarboxylate
CID 70293628
Methyl 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 85373400
methyl (Z)-7-[(1S,2R,3S)-5-acetyloxy-3-(acetyloxymethyl)-2-formylcyclopentyl]hept-5-enoate
CID 88823103

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,6S,7S,9S)-9-methoxybicyclo[4.2.1]nona-2,4-diene-7-carboxylate?
The IUPAC name of ethyl (1R,6S,7S,9S)-9-methoxybicyclo[4.2.1]nona-2,4-diene-7-carboxylate (CID 139250183) is ethyl (1R,6S,7S,9S)-9-methoxybicyclo[4.2.1]nona-2,4-diene-7-carboxylate.
What is the SMILES notation for ethyl (1R,6S,7S,9S)-9-methoxybicyclo[4.2.1]nona-2,4-diene-7-carboxylate?
The canonical SMILES for ethyl (1R,6S,7S,9S)-9-methoxybicyclo[4.2.1]nona-2,4-diene-7-carboxylate is CCOC(=O)[C@H]1C[C@@H]2C=CC=C[C@@H]1[C@H]2OC.
What is the InChIKey of ethyl (1R,6S,7S,9S)-9-methoxybicyclo[4.2.1]nona-2,4-diene-7-carboxylate?
The InChIKey is WUTHFPXLSJBXIP-BJDJZHNGSA-N. The full InChI is InChI=1S/C13H18O3/c1-3-16-13(14)11-8-9-6-4-5-7-10(11)12(9)15-2/h4-7,9-12H,3,8H2,1-2H3/t9-,10-,11-,12-/m0/s1.
What are the key properties of ethyl (1R,6S,7S,9S)-9-methoxybicyclo[4.2.1]nona-2,4-diene-7-carboxylate?
ethyl (1R,6S,7S,9S)-9-methoxybicyclo[4.2.1]nona-2,4-diene-7-carboxylate has a molecular weight of 222.28 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,6S,7S,9S)-9-methoxybicyclo[4.2.1]nona-2,4-diene-7-carboxylate is sourced from PubChem (CID 139250183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).