methyl 3-[(1R,2R,3S,6R,7S)-6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]propanoate

C13H18O4 — CID 12706792

IUPACmethyl 3-[(1R,2R,3S,6R,7S)-6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]propanoate
SMILESCOC(=O)CC[C@@H]1[C@@H]2C[C@@H]3[C@H]1OC(=O)[C@]3(C)C2
InChIInChI=1S/C13H18O4/c1-13-6-7-5-9(13)11(17-12(13)15)8(7)3-4-10(14)16-2/h7-9,11H,3-6H2,1-2H3/t7-,8-,9-,11+,13-/m1/s1
InChIKeyXIGRADMKDUEZSC-DHBYNFKLSA-N
MW238.28 g/mol
LogP1.53
Rot. Bonds3

About methyl 3-[(1R,2R,3S,6R,7S)-6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]propanoate

methyl 3-[(1R,2R,3S,6R,7S)-6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]propanoate (PubChem CID 12706792) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is methyl 3-[(1R,2R,3S,6R,7S)-6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1R,2R,3S,6R,7S)-6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]propanoate
PubChem CID12706792
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namemethyl 3-[(1R,2R,3S,6R,7S)-6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]propanoate
SMILESCOC(=O)CC[C@@H]1[C@@H]2C[C@@H]3[C@H]1OC(=O)[C@]3(C)C2
InChIInChI=1S/C13H18O4/c1-13-6-7-5-9(13)11(17-12(13)15)8(7)3-4-10(14)16-2/h7-9,11H,3-6H2,1-2H3/t7-,8-,9-,11+,13-/m1/s1
InChIKeyXIGRADMKDUEZSC-DHBYNFKLSA-N
XLogP1.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-[(1R,2R,3S,6R,7S)-6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]propanoate with MolForge

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Launch Full Analysis

Related Compounds

(6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(prop-2-enoylamino)acetate
CID 58186182
[(1S)-6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate
CID 129013614
methyl 3-(3,3-dimethyl-6-oxooxan-2-yl)propanoate
CID 15883124
methyl 3-[(1R,2S,5R)-3,3-dimethyl-4-oxo-6-oxabicyclo[3.1.0]hexan-2-yl]propanoate
CID 134897004
methyl 3-[(1R,2S,6R,7R,8R)-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl]propanoate
CID 11128866
methyl 2-[(2S)-2-methyl-4-oxooxetan-2-yl]acetate
CID 11019132
methyl 3-[(3S)-4,4-dimethyl-5-methylidene-2-oxooxolan-3-yl]propanoate
CID 101237574
methyl 2-(2-iodobutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
CID 130346237
methyl 3-[(1R,2R)-2-butylcyclopropyl]propanoate
CID 13203150
11-(3-methyl-2-oxobut-3-enyl)-7-oxatetracyclo[6.2.1.03,5.05,9]undecan-6-one
CID 163892454
methyl 3-[(1S,5R)-3,3-dimethyl-2,4-dioxo-5-tridecylcyclopentyl]propanoate
CID 150847005
methyl 3-[(1R,2S,9R,10S,11R,15R,18R)-6-(2-ethylfuran-3-yl)-7,9,11,15-tetramethyl-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-10-yl]propanoate
CID 166874512

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1R,2R,3S,6R,7S)-6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]propanoate?
The IUPAC name of methyl 3-[(1R,2R,3S,6R,7S)-6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]propanoate (CID 12706792) is methyl 3-[(1R,2R,3S,6R,7S)-6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]propanoate.
What is the SMILES notation for methyl 3-[(1R,2R,3S,6R,7S)-6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]propanoate?
The canonical SMILES for methyl 3-[(1R,2R,3S,6R,7S)-6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]propanoate is COC(=O)CC[C@@H]1[C@@H]2C[C@@H]3[C@H]1OC(=O)[C@]3(C)C2.
What is the InChIKey of methyl 3-[(1R,2R,3S,6R,7S)-6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]propanoate?
The InChIKey is XIGRADMKDUEZSC-DHBYNFKLSA-N. The full InChI is InChI=1S/C13H18O4/c1-13-6-7-5-9(13)11(17-12(13)15)8(7)3-4-10(14)16-2/h7-9,11H,3-6H2,1-2H3/t7-,8-,9-,11+,13-/m1/s1.
What are the key properties of methyl 3-[(1R,2R,3S,6R,7S)-6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]propanoate?
methyl 3-[(1R,2R,3S,6R,7S)-6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]propanoate has a molecular weight of 238.28 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1R,2R,3S,6R,7S)-6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]propanoate is sourced from PubChem (CID 12706792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).