(3,5,6-trihydroxy-4-prop-2-enoxyoxan-2-yl)methyl 4-methoxybenzoate

C17H22O8 — CID 171124176

IUPAC(3,5,6-trihydroxy-4-prop-2-enoxyoxan-2-yl)methyl 4-methoxybenzoate
SMILESC=CCOC1C(O)C(O)OC(COC(=O)c2ccc(OC)cc2)C1O
InChIInChI=1S/C17H22O8/c1-3-8-23-15-13(18)12(25-17(21)14(15)19)9-24-16(20)10-4-6-11(22-2)7-5-10/h3-7,12-15,17-19,21H,1,8-9H2,2H3
InChIKeyPUFSFQAETSLIMT-UHFFFAOYSA-N
MW354.36 g/mol
LogP-0.14
Rot. Bonds7

About (3,5,6-trihydroxy-4-prop-2-enoxyoxan-2-yl)methyl 4-methoxybenzoate

(3,5,6-trihydroxy-4-prop-2-enoxyoxan-2-yl)methyl 4-methoxybenzoate (PubChem CID 171124176) has the molecular formula C17H22O8 and a molecular weight of 354.36 g/mol. Its IUPAC name is (3,5,6-trihydroxy-4-prop-2-enoxyoxan-2-yl)methyl 4-methoxybenzoate.

Molecular Properties

Compound Name(3,5,6-trihydroxy-4-prop-2-enoxyoxan-2-yl)methyl 4-methoxybenzoate
PubChem CID171124176
Molecular FormulaC17H22O8
Molecular Weight354.36 g/mol
Exact Mass354.13
IUPAC Name(3,5,6-trihydroxy-4-prop-2-enoxyoxan-2-yl)methyl 4-methoxybenzoate
SMILESC=CCOC1C(O)C(O)OC(COC(=O)c2ccc(OC)cc2)C1O
InChIInChI=1S/C17H22O8/c1-3-8-23-15-13(18)12(25-17(21)14(15)19)9-24-16(20)10-4-6-11(22-2)7-5-10/h3-7,12-15,17-19,21H,1,8-9H2,2H3
InChIKeyPUFSFQAETSLIMT-UHFFFAOYSA-N
XLogP-0.14
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-[(4-methoxyphenyl)methoxymethyl]-4-prop-2-enoxyoxane-2,3,5-triol
CID 171126360
[(4R)-4,5-dihydroxy-3-methoxyoxolan-2-yl]methyl benzoate
CID 130233330
[(2S,3R,4R,5R)-4,5-dihydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 1273823
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl benzoate
CID 11296334
[(2R,3S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-phenoxybenzoate
CID 163900364
[(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-hydroxybenzoate
CID 171123599
[(2R,3R,4S,5S,6S)-3,5-dihydroxy-6-methoxy-4-prop-2-enoxyoxan-2-yl]methyl acetate
CID 101247131
[(2R,3R,4S,5R,6R)-6-iodo-3,4,5-tris[(4-methoxybenzoyl)oxy]oxan-2-yl]methyl 4-methoxybenzoate
CID 46188310
[(2R,3S,4S,5R,6R)-3,5-dibenzoyloxy-6-hydroxy-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]methyl benzoate
CID 171121872
(2S,3R,4S,5S,6R)-2-(4-methoxyphenoxy)-6-(phenylmethoxymethyl)-4-prop-2-enoxyoxane-3,5-diol
CID 10949753
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methoxy]-6-prop-2-enoxyoxane-3,5-diol
CID 23255634
[(2R,3S,4S)-3-benzoyloxy-4,5-dihydroxyoxolan-2-yl]methyl benzoate
CID 11121877

Frequently Asked Questions

What is the IUPAC name of (3,5,6-trihydroxy-4-prop-2-enoxyoxan-2-yl)methyl 4-methoxybenzoate?
The IUPAC name of (3,5,6-trihydroxy-4-prop-2-enoxyoxan-2-yl)methyl 4-methoxybenzoate (CID 171124176) is (3,5,6-trihydroxy-4-prop-2-enoxyoxan-2-yl)methyl 4-methoxybenzoate.
What is the SMILES notation for (3,5,6-trihydroxy-4-prop-2-enoxyoxan-2-yl)methyl 4-methoxybenzoate?
The canonical SMILES for (3,5,6-trihydroxy-4-prop-2-enoxyoxan-2-yl)methyl 4-methoxybenzoate is C=CCOC1C(O)C(O)OC(COC(=O)c2ccc(OC)cc2)C1O.
What is the InChIKey of (3,5,6-trihydroxy-4-prop-2-enoxyoxan-2-yl)methyl 4-methoxybenzoate?
The InChIKey is PUFSFQAETSLIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O8/c1-3-8-23-15-13(18)12(25-17(21)14(15)19)9-24-16(20)10-4-6-11(22-2)7-5-10/h3-7,12-15,17-19,21H,1,8-9H2,2H3.
What are the key properties of (3,5,6-trihydroxy-4-prop-2-enoxyoxan-2-yl)methyl 4-methoxybenzoate?
(3,5,6-trihydroxy-4-prop-2-enoxyoxan-2-yl)methyl 4-methoxybenzoate has a molecular weight of 354.36 g/mol, XLogP of -0.14, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5,6-trihydroxy-4-prop-2-enoxyoxan-2-yl)methyl 4-methoxybenzoate is sourced from PubChem (CID 171124176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).