(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris[[2-(4-hydroxyphenyl)acetyl]oxy]oxan-2-olate

C30H29O12- — CID 102242107

IUPAC(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris[[2-(4-hydroxyphenyl)acetyl]oxy]oxan-2-olate
SMILESO=C(Cc1ccc(O)cc1)O[C@@H]1[C@@H](OC(=O)Cc2ccc(O)cc2)[C@H]([O-])O[C@H](CO)[C@H]1OC(=O)Cc1ccc(O)cc1
InChIInChI=1S/C30H29O12/c31-16-23-27(40-24(35)13-17-1-7-20(32)8-2-17)28(41-25(36)14-18-3-9-21(33)10-4-18)29(30(38)39-23)42-26(37)15-19-5-11-22(34)12-6-19/h1-12,23,27-34H,13-16H2/q-1/t23-,27-,28+,29-,30-/m1/s1
InChIKeyWVRVIOVFNCBWEW-VLYBHXKQSA-N
MW581.55 g/mol
LogP0.64
Rot. Bonds10

About (2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris[[2-(4-hydroxyphenyl)acetyl]oxy]oxan-2-olate

(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris[[2-(4-hydroxyphenyl)acetyl]oxy]oxan-2-olate (PubChem CID 102242107) has the molecular formula C30H29O12- and a molecular weight of 581.55 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris[[2-(4-hydroxyphenyl)acetyl]oxy]oxan-2-olate.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris[[2-(4-hydroxyphenyl)acetyl]oxy]oxan-2-olate
PubChem CID102242107
Molecular FormulaC30H29O12-
Molecular Weight581.55 g/mol
Exact Mass581.17
IUPAC Name(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris[[2-(4-hydroxyphenyl)acetyl]oxy]oxan-2-olate
SMILESO=C(Cc1ccc(O)cc1)O[C@@H]1[C@@H](OC(=O)Cc2ccc(O)cc2)[C@H]([O-])O[C@H](CO)[C@H]1OC(=O)Cc1ccc(O)cc1
InChIInChI=1S/C30H29O12/c31-16-23-27(40-24(35)13-17-1-7-20(32)8-2-17)28(41-25(36)14-18-3-9-21(33)10-4-18)29(30(38)39-23)42-26(37)15-19-5-11-22(34)12-6-19/h1-12,23,27-34H,13-16H2/q-1/t23-,27-,28+,29-,30-/m1/s1
InChIKeyWVRVIOVFNCBWEW-VLYBHXKQSA-N
XLogP0.64
TPSA192.11 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.55
LogP ≤ 50.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] 2-(4-hydroxyphenyl)acetate
CID 162979940
[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R)-5-oxooxolan-3-yl]oxyoxan-3-yl] 2-(4-hydroxyphenyl)acetate
CID 162999751
(4-hydroxyphenyl)methyl 2-(4-hydroxyphenyl)acetate
CID 141285444
[(3aR,5R,6R,7R,7aS)-5-(hydroxymethyl)-7-phenylmethoxy-2-[(propan-2-ylcarbamoylamino)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] 2-phenylacetate
CID 11191494
[4,6-dibenzoyloxy-2-(hydroxymethyl)-5-phenylmethoxyoxan-3-yl] benzoate
CID 5063703
sodium 2-(4-hydroxyphenyl)acetate
CID 23664575
1,3-bis(4-hydroxyphenyl)propan-2-one
CID 159297209
methyl 2-[4-(4-hydroxyphenyl)phenyl]acetate
CID 86088038
[(2R)-oxolan-2-yl]methyl 2-(4-hydroxyphenyl)acetate
CID 129404823
[(2R,3R,4S,5S,6R)-2-[[(3aS,11aR)-6-formyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-(4-hydroxyphenyl)acetate
CID 162971625
prop-2-enyl 2-(4-hydroxyphenyl)acetate
CID 11275537
2-(4-hydroxyphenyl)acetic acid;methyl 2-(4-hydroxyphenyl)acetate
CID 159047656

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris[[2-(4-hydroxyphenyl)acetyl]oxy]oxan-2-olate?
The IUPAC name of (2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris[[2-(4-hydroxyphenyl)acetyl]oxy]oxan-2-olate (CID 102242107) is (2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris[[2-(4-hydroxyphenyl)acetyl]oxy]oxan-2-olate.
What is the SMILES notation for (2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris[[2-(4-hydroxyphenyl)acetyl]oxy]oxan-2-olate?
The canonical SMILES for (2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris[[2-(4-hydroxyphenyl)acetyl]oxy]oxan-2-olate is O=C(Cc1ccc(O)cc1)O[C@@H]1[C@@H](OC(=O)Cc2ccc(O)cc2)[C@H]([O-])O[C@H](CO)[C@H]1OC(=O)Cc1ccc(O)cc1.
What is the InChIKey of (2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris[[2-(4-hydroxyphenyl)acetyl]oxy]oxan-2-olate?
The InChIKey is WVRVIOVFNCBWEW-VLYBHXKQSA-N. The full InChI is InChI=1S/C30H29O12/c31-16-23-27(40-24(35)13-17-1-7-20(32)8-2-17)28(41-25(36)14-18-3-9-21(33)10-4-18)29(30(38)39-23)42-26(37)15-19-5-11-22(34)12-6-19/h1-12,23,27-34H,13-16H2/q-1/t23-,27-,28+,29-,30-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris[[2-(4-hydroxyphenyl)acetyl]oxy]oxan-2-olate?
(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris[[2-(4-hydroxyphenyl)acetyl]oxy]oxan-2-olate has a molecular weight of 581.55 g/mol, XLogP of 0.64, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris[[2-(4-hydroxyphenyl)acetyl]oxy]oxan-2-olate is sourced from PubChem (CID 102242107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).