3-[[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxymethyl]chromen-2-one

C17H20O8 — CID 118707323

IUPAC3-[[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxymethyl]chromen-2-one
SMILESCO[C@H]1O[C@H](CO)[C@H](O)[C@H](OCc2cc3ccccc3oc2=O)[C@H]1O
InChIInChI=1S/C17H20O8/c1-22-17-14(20)15(13(19)12(7-18)25-17)23-8-10-6-9-4-2-3-5-11(9)24-16(10)21/h2-6,12-15,17-20H,7-8H2,1H3/t12-,13+,14-,15+,17+/m1/s1
InChIKeySEGZMJNGWKYDDQ-NMNMXBMNSA-N
MW352.34 g/mol
LogP-0.24
Rot. Bonds5

About 3-[[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxymethyl]chromen-2-one

3-[[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxymethyl]chromen-2-one (PubChem CID 118707323) has the molecular formula C17H20O8 and a molecular weight of 352.34 g/mol. Its IUPAC name is 3-[[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxymethyl]chromen-2-one.

Molecular Properties

Compound Name3-[[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxymethyl]chromen-2-one
PubChem CID118707323
Molecular FormulaC17H20O8
Molecular Weight352.34 g/mol
Exact Mass352.12
IUPAC Name3-[[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxymethyl]chromen-2-one
SMILESCO[C@H]1O[C@H](CO)[C@H](O)[C@H](OCc2cc3ccccc3oc2=O)[C@H]1O
InChIInChI=1S/C17H20O8/c1-22-17-14(20)15(13(19)12(7-18)25-17)23-8-10-6-9-4-2-3-5-11(9)24-16(10)21/h2-6,12-15,17-20H,7-8H2,1H3/t12-,13+,14-,15+,17+/m1/s1
InChIKeySEGZMJNGWKYDDQ-NMNMXBMNSA-N
XLogP-0.24
TPSA118.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-methoxy-4-phenylmethoxyoxane-3,5-diol
CID 10379133
2-(hydroxymethyl)-6-methoxy-4-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxane-3,5-diol
CID 134832557
(2S,3R,4R,5R)-5-(hydroxymethyl)-2-methoxy-4-phenylmethoxyoxolan-3-ol
CID 10800923
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol
CID 102185522
2-[(2S,3R,4R,5R,6S)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione
CID 98049477
(2R,3S,4S,5R,6S)-4-(2-aminoethoxy)-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol
CID 67674380
(3R,4R,5R)-4-[(2-chlorophenyl)methoxy]-5-ethyl-2-methoxyoxolan-3-ol
CID 154202641
[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 2-fluorobenzoate
CID 175563752
(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2,4,5-trimethoxyoxan-3-ol
CID 54407177
(3R,4R,5R,6R)-6-(hydroxymethyl)-2,4,5-trimethoxyoxan-3-ol
CID 11608251
[(2R,3R,4R,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 23245862
(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134402876

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxymethyl]chromen-2-one?
The IUPAC name of 3-[[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxymethyl]chromen-2-one (CID 118707323) is 3-[[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxymethyl]chromen-2-one.
What is the SMILES notation for 3-[[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxymethyl]chromen-2-one?
The canonical SMILES for 3-[[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxymethyl]chromen-2-one is CO[C@H]1O[C@H](CO)[C@H](O)[C@H](OCc2cc3ccccc3oc2=O)[C@H]1O.
What is the InChIKey of 3-[[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxymethyl]chromen-2-one?
The InChIKey is SEGZMJNGWKYDDQ-NMNMXBMNSA-N. The full InChI is InChI=1S/C17H20O8/c1-22-17-14(20)15(13(19)12(7-18)25-17)23-8-10-6-9-4-2-3-5-11(9)24-16(10)21/h2-6,12-15,17-20H,7-8H2,1H3/t12-,13+,14-,15+,17+/m1/s1.
What are the key properties of 3-[[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxymethyl]chromen-2-one?
3-[[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxymethyl]chromen-2-one has a molecular weight of 352.34 g/mol, XLogP of -0.24, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxymethyl]chromen-2-one is sourced from PubChem (CID 118707323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).