[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate

C31H34O14 — CID 102417842

IUPAC[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate
SMILESCC(C)(O)C1CC=C(C(=O)OC[C@H]2O[C@H](Oc3ccc(-c4oc5cc(O)cc(O)c5c(=O)c4O)cc3O)[C@H](O)[C@@H](O)[C@@H]2O)CC1
InChIInChI=1S/C31H34O14/c1-31(2,41)15-6-3-13(4-7-15)29(40)42-12-21-23(35)25(37)27(39)30(45-21)44-19-8-5-14(9-17(19)33)28-26(38)24(36)22-18(34)10-16(32)11-20(22)43-28/h3,5,8-11,15,21,23,25,27,30,32-35,37-39,41H,4,6-7,12H2,1-2H3/t15?,21-,23-,25+,27-,30+/m1/s1
InChIKeyVPEVCJYUUTVRAN-GXULVKLVSA-N
MW630.60 g/mol
LogP1.51
Rot. Bonds7

About [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate (PubChem CID 102417842) has the molecular formula C31H34O14 and a molecular weight of 630.60 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate
PubChem CID102417842
Molecular FormulaC31H34O14
Molecular Weight630.60 g/mol
Exact Mass630.19
IUPAC Name[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate
SMILESCC(C)(O)C1CC=C(C(=O)OC[C@H]2O[C@H](Oc3ccc(-c4oc5cc(O)cc(O)c5c(=O)c4O)cc3O)[C@H](O)[C@@H](O)[C@@H]2O)CC1
InChIInChI=1S/C31H34O14/c1-31(2,41)15-6-3-13(4-7-15)29(40)42-12-21-23(35)25(37)27(39)30(45-21)44-19-8-5-14(9-17(19)33)28-26(38)24(36)22-18(34)10-16(32)11-20(22)43-28/h3,5,8-11,15,21,23,25,27,30,32-35,37-39,41H,4,6-7,12H2,1-2H3/t15?,21-,23-,25+,27-,30+/m1/s1
InChIKeyVPEVCJYUUTVRAN-GXULVKLVSA-N
XLogP1.51
TPSA236.81 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500630.60
LogP ≤ 51.51
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Analyze [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate with MolForge

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Related Compounds

[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate
CID 72992759
3,5,7-trihydroxy-2-[3-hydroxy-4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 51402821
3,5,7-trihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]chromen-4-one
CID 131676036
3,5-dihydroxy-4-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(4S)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carbonyl]oxymethyl]oxan-2-yl]oxybenzoic acid
CID 51693792
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]oxane-2-carboxylic acid
CID 57331045
3,5,7-trihydroxy-2-[3-methoxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 72551449
3,5-dihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162926946
3,5-dihydroxy-2-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 73157268
5,7-dihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 5320835
[(2R,3S,4S,5R,6S)-6-[(2,5-dihydroxy-2-methyl-4-oxo-3H-chromen-7-yl)oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate
CID 10506563
[(2R,3S,4R,5S,6R)-6-[2,3-dihydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 162898251
[6-[2,3-dihydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 74978294

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate?
The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate (CID 102417842) is [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate is CC(C)(O)C1CC=C(C(=O)OC[C@H]2O[C@H](Oc3ccc(-c4oc5cc(O)cc(O)c5c(=O)c4O)cc3O)[C@H](O)[C@@H](O)[C@@H]2O)CC1.
What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate?
The InChIKey is VPEVCJYUUTVRAN-GXULVKLVSA-N. The full InChI is InChI=1S/C31H34O14/c1-31(2,41)15-6-3-13(4-7-15)29(40)42-12-21-23(35)25(37)27(39)30(45-21)44-19-8-5-14(9-17(19)33)28-26(38)24(36)22-18(34)10-16(32)11-20(22)43-28/h3,5,8-11,15,21,23,25,27,30,32-35,37-39,41H,4,6-7,12H2,1-2H3/t15?,21-,23-,25+,27-,30+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate?
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate has a molecular weight of 630.60 g/mol, XLogP of 1.51, 7 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate is sourced from PubChem (CID 102417842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).