[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 3-methoxy-4-phenylmethoxybenzoate

C21H24O9 — CID 161168989

IUPAC[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 3-methoxy-4-phenylmethoxybenzoate
SMILESCOc1cc(C(=O)OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)ccc1OCc1ccccc1
InChIInChI=1S/C21H24O9/c1-27-15-9-13(7-8-14(15)28-10-12-5-3-2-4-6-12)20(25)29-11-16-17(22)18(23)19(24)21(26)30-16/h2-9,16-19,21-24,26H,10-11H2,1H3/t16-,17-,18+,19-,21?/m1/s1
InChIKeyUQXUXEFTAGHDQU-AVPDHNOJSA-N
MW420.41 g/mol
LogP0.23
Rot. Bonds7

About [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 3-methoxy-4-phenylmethoxybenzoate

[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 3-methoxy-4-phenylmethoxybenzoate (PubChem CID 161168989) has the molecular formula C21H24O9 and a molecular weight of 420.41 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 3-methoxy-4-phenylmethoxybenzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 3-methoxy-4-phenylmethoxybenzoate
PubChem CID161168989
Molecular FormulaC21H24O9
Molecular Weight420.41 g/mol
Exact Mass420.14
IUPAC Name[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 3-methoxy-4-phenylmethoxybenzoate
SMILESCOc1cc(C(=O)OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)ccc1OCc1ccccc1
InChIInChI=1S/C21H24O9/c1-27-15-9-13(7-8-14(15)28-10-12-5-3-2-4-6-12)20(25)29-11-16-17(22)18(23)19(24)21(26)30-16/h2-9,16-19,21-24,26H,10-11H2,1H3/t16-,17-,18+,19-,21?/m1/s1
InChIKeyUQXUXEFTAGHDQU-AVPDHNOJSA-N
XLogP0.23
TPSA134.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 50.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 3-methoxy-4-phenylmethoxybenzoate with MolForge

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Related Compounds

(3,4,5,6-tetrahydroxyoxan-2-yl)methyl 4-hydroxy-3-methoxybenzoate
CID 14483897
2-methylsulfanylethyl 3-methoxy-4-phenylmethoxybenzoate
CID 86977014
[3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methyl benzoate
CID 162932292
prop-2-ynyl 3-methoxy-4-phenylmethoxybenzoate
CID 91681830
[(2R,3S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-phenoxybenzoate
CID 163900364
N,N-dimethylmethanamine;methyl 3-methoxy-4-phenylmethoxybenzoate
CID 145103744
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-2-methoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
CID 86337936
[6-(4-acetyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate
CID 72792230
[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-ethyl-3-methylbenzoate
CID 130399974
(2-anilino-2-oxoethyl) 3-methoxy-4-phenylmethoxybenzoate
CID 7196850
(2-oxo-2-propan-2-yloxyethyl) 3-methoxy-4-phenylmethoxybenzoate
CID 55441877
[2-(3-methoxy-4-phenylmethoxybenzoyl)oxycyclohexyl] 3-methoxy-4-phenylmethoxybenzoate
CID 76808693

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 3-methoxy-4-phenylmethoxybenzoate?
The IUPAC name of [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 3-methoxy-4-phenylmethoxybenzoate (CID 161168989) is [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 3-methoxy-4-phenylmethoxybenzoate.
What is the SMILES notation for [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 3-methoxy-4-phenylmethoxybenzoate?
The canonical SMILES for [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 3-methoxy-4-phenylmethoxybenzoate is COc1cc(C(=O)OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)ccc1OCc1ccccc1.
What is the InChIKey of [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 3-methoxy-4-phenylmethoxybenzoate?
The InChIKey is UQXUXEFTAGHDQU-AVPDHNOJSA-N. The full InChI is InChI=1S/C21H24O9/c1-27-15-9-13(7-8-14(15)28-10-12-5-3-2-4-6-12)20(25)29-11-16-17(22)18(23)19(24)21(26)30-16/h2-9,16-19,21-24,26H,10-11H2,1H3/t16-,17-,18+,19-,21?/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 3-methoxy-4-phenylmethoxybenzoate?
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 3-methoxy-4-phenylmethoxybenzoate has a molecular weight of 420.41 g/mol, XLogP of 0.23, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 3-methoxy-4-phenylmethoxybenzoate is sourced from PubChem (CID 161168989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).