methyl (1S,3R,8R,9R,11R)-1-methoxy-11-[(4-methoxyphenyl)methoxy]-10-oxatricyclo[6.2.1.04,9]undec-4-ene-3-carboxylate

C21H26O6 — CID 10894075

IUPACmethyl (1S,3R,8R,9R,11R)-1-methoxy-11-[(4-methoxyphenyl)methoxy]-10-oxatricyclo[6.2.1.04,9]undec-4-ene-3-carboxylate
SMILESCOC(=O)[C@@H]1C[C@]2(OC)O[C@H]3C1=CCC[C@H]3[C@H]2OCc1ccc(OC)cc1
InChIInChI=1S/C21H26O6/c1-23-14-9-7-13(8-10-14)12-26-19-16-6-4-5-15-17(20(22)24-2)11-21(19,25-3)27-18(15)16/h5,7-10,16-19H,4,6,11-12H2,1-3H3/t16-,17-,18+,19-,21+/m1/s1
InChIKeyQLDPROSBXNYNIT-YRIDSSQKSA-N
MW374.43 g/mol
LogP2.85
Rot. Bonds6

About methyl (1S,3R,8R,9R,11R)-1-methoxy-11-[(4-methoxyphenyl)methoxy]-10-oxatricyclo[6.2.1.04,9]undec-4-ene-3-carboxylate

methyl (1S,3R,8R,9R,11R)-1-methoxy-11-[(4-methoxyphenyl)methoxy]-10-oxatricyclo[6.2.1.04,9]undec-4-ene-3-carboxylate (PubChem CID 10894075) has the molecular formula C21H26O6 and a molecular weight of 374.43 g/mol. Its IUPAC name is methyl (1S,3R,8R,9R,11R)-1-methoxy-11-[(4-methoxyphenyl)methoxy]-10-oxatricyclo[6.2.1.04,9]undec-4-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,8R,9R,11R)-1-methoxy-11-[(4-methoxyphenyl)methoxy]-10-oxatricyclo[6.2.1.04,9]undec-4-ene-3-carboxylate
PubChem CID10894075
Molecular FormulaC21H26O6
Molecular Weight374.43 g/mol
Exact Mass374.17
IUPAC Namemethyl (1S,3R,8R,9R,11R)-1-methoxy-11-[(4-methoxyphenyl)methoxy]-10-oxatricyclo[6.2.1.04,9]undec-4-ene-3-carboxylate
SMILESCOC(=O)[C@@H]1C[C@]2(OC)O[C@H]3C1=CCC[C@H]3[C@H]2OCc1ccc(OC)cc1
InChIInChI=1S/C21H26O6/c1-23-14-9-7-13(8-10-14)12-26-19-16-6-4-5-15-17(20(22)24-2)11-21(19,25-3)27-18(15)16/h5,7-10,16-19H,4,6,11-12H2,1-3H3/t16-,17-,18+,19-,21+/m1/s1
InChIKeyQLDPROSBXNYNIT-YRIDSSQKSA-N
XLogP2.85
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1S,3R,8R,9R,11R)-1-methoxy-11-[(4-methoxyphenyl)methoxy]-10-oxatricyclo[6.2.1.04,9]undec-4-ene-3-carboxylate with MolForge

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Related Compounds

(1S,4R,9R,10R,12R)-4-(2-methoxyethoxymethoxy)-12-[(4-methoxyphenyl)methoxy]-11-oxatricyclo[7.2.1.05,10]dodec-5-en-1-ol
CID 11133564
1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294
(4-methoxyphenyl)methyl 2-oxooxolane-3-carboxylate
CID 141135197
(1R,3S,4R)-2-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)cyclohexan-1-ol
CID 90854427
(1S,2S,3R,4R,5S,6S)-2-[(4-methoxyphenyl)methoxy]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
CID 11039611
benzyl N-[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]carbamate
CID 60596354
methyl (2R,3R,5R)-3,5-dihydroxy-4-phenylmethoxyoxane-2-carboxylate
CID 163625128
dimethyl 6-[(4-methoxyphenyl)methoxy]-1-prop-2-enylcyclohexane-1,3-dicarboxylate
CID 58237300
(3R,4S,5S)-6,6-bis[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-ol
CID 59226849
(4-methoxyphenyl)methyl (2R)-1-benzylpyrrolidine-2-carboxylate
CID 97063553
(1R,3S,4R,6R)-5-[(4-methoxyphenyl)methoxy]-2,4,6-tris(phenylmethoxy)cyclohexane-1,3-diol
CID 11071884
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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,8R,9R,11R)-1-methoxy-11-[(4-methoxyphenyl)methoxy]-10-oxatricyclo[6.2.1.04,9]undec-4-ene-3-carboxylate?
The IUPAC name of methyl (1S,3R,8R,9R,11R)-1-methoxy-11-[(4-methoxyphenyl)methoxy]-10-oxatricyclo[6.2.1.04,9]undec-4-ene-3-carboxylate (CID 10894075) is methyl (1S,3R,8R,9R,11R)-1-methoxy-11-[(4-methoxyphenyl)methoxy]-10-oxatricyclo[6.2.1.04,9]undec-4-ene-3-carboxylate.
What is the SMILES notation for methyl (1S,3R,8R,9R,11R)-1-methoxy-11-[(4-methoxyphenyl)methoxy]-10-oxatricyclo[6.2.1.04,9]undec-4-ene-3-carboxylate?
The canonical SMILES for methyl (1S,3R,8R,9R,11R)-1-methoxy-11-[(4-methoxyphenyl)methoxy]-10-oxatricyclo[6.2.1.04,9]undec-4-ene-3-carboxylate is COC(=O)[C@@H]1C[C@]2(OC)O[C@H]3C1=CCC[C@H]3[C@H]2OCc1ccc(OC)cc1.
What is the InChIKey of methyl (1S,3R,8R,9R,11R)-1-methoxy-11-[(4-methoxyphenyl)methoxy]-10-oxatricyclo[6.2.1.04,9]undec-4-ene-3-carboxylate?
The InChIKey is QLDPROSBXNYNIT-YRIDSSQKSA-N. The full InChI is InChI=1S/C21H26O6/c1-23-14-9-7-13(8-10-14)12-26-19-16-6-4-5-15-17(20(22)24-2)11-21(19,25-3)27-18(15)16/h5,7-10,16-19H,4,6,11-12H2,1-3H3/t16-,17-,18+,19-,21+/m1/s1.
What are the key properties of methyl (1S,3R,8R,9R,11R)-1-methoxy-11-[(4-methoxyphenyl)methoxy]-10-oxatricyclo[6.2.1.04,9]undec-4-ene-3-carboxylate?
methyl (1S,3R,8R,9R,11R)-1-methoxy-11-[(4-methoxyphenyl)methoxy]-10-oxatricyclo[6.2.1.04,9]undec-4-ene-3-carboxylate has a molecular weight of 374.43 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,8R,9R,11R)-1-methoxy-11-[(4-methoxyphenyl)methoxy]-10-oxatricyclo[6.2.1.04,9]undec-4-ene-3-carboxylate is sourced from PubChem (CID 10894075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).