(2S)-5-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-[(E)-5-hydroxy-2-prop-1-en-2-ylhex-4-enyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one

C31H38O12 — CID 71466754

IUPAC(2S)-5-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-[(E)-5-hydroxy-2-prop-1-en-2-ylhex-4-enyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
SMILESC=C(C)C(C/C=C(\C)O)Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c1O[C@H](c1ccc(O)cc1OC)CC2=O
InChIInChI=1S/C31H38O12/c1-14(2)16(6-5-15(3)33)9-19-24(42-31-29(39)28(38)27(37)25(13-32)43-31)12-21(36)26-20(35)11-23(41-30(19)26)18-8-7-17(34)10-22(18)40-4/h5,7-8,10,12,16,23,25,27-29,31-34,36-39H,1,6,9,11,13H2,2-4H3/b15-5+/t16?,23-,25+,27+,28-,29+,31+/m0/s1
InChIKeyVUQJPYIZYZWIPG-RTDFVOIXSA-N
MW602.63 g/mol
LogP2.58
Rot. Bonds10

About (2S)-5-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-[(E)-5-hydroxy-2-prop-1-en-2-ylhex-4-enyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one

(2S)-5-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-[(E)-5-hydroxy-2-prop-1-en-2-ylhex-4-enyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one (PubChem CID 71466754) has the molecular formula C31H38O12 and a molecular weight of 602.63 g/mol. Its IUPAC name is (2S)-5-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-[(E)-5-hydroxy-2-prop-1-en-2-ylhex-4-enyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2S)-5-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-[(E)-5-hydroxy-2-prop-1-en-2-ylhex-4-enyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
PubChem CID71466754
Molecular FormulaC31H38O12
Molecular Weight602.63 g/mol
Exact Mass602.24
IUPAC Name(2S)-5-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-[(E)-5-hydroxy-2-prop-1-en-2-ylhex-4-enyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
SMILESC=C(C)C(C/C=C(\C)O)Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c1O[C@H](c1ccc(O)cc1OC)CC2=O
InChIInChI=1S/C31H38O12/c1-14(2)16(6-5-15(3)33)9-19-24(42-31-29(39)28(38)27(37)25(13-32)43-31)12-21(36)26-20(35)11-23(41-30(19)26)18-8-7-17(34)10-22(18)40-4/h5,7-8,10,12,16,23,25,27-29,31-34,36-39H,1,6,9,11,13H2,2-4H3/b15-5+/t16?,23-,25+,27+,28-,29+,31+/m0/s1
InChIKeyVUQJPYIZYZWIPG-RTDFVOIXSA-N
XLogP2.58
TPSA195.60 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500602.63
LogP ≤ 52.58
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-5-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-[(E)-5-hydroxy-2-prop-1-en-2-ylhex-4-enyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one with MolForge

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Related Compounds

(2R)-7-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-5-methoxy-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one
CID 162995713
(2S)-7-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-5-methoxy-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one
CID 10095384
(2S)-7-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one
CID 42607826
(2S)-5-hydroxy-2-(5-hydroxy-2-methoxyphenyl)-6,8-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 10601184
5,7-dihydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-[2-(1-hydroxypropan-2-yl)-5-methylhex-4-enyl]-2,3-dihydrochromen-4-one
CID 74819413
(2R)-5,7-dihydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-[(E,2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhex-3-enyl]-2,3-dihydrochromen-4-one
CID 162952778
(2S)-5,7-dihydroxy-2-[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-6,8-dimethyl-2,3-dihydrochromen-4-one
CID 10073779
(2S)-2-(2,4-dihydroxyphenyl)-7-hydroxy-5-methyl-8-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one
CID 162934184
(2S)-5-hydroxy-2-[2-hydroxy-6-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-methoxy-2,3-dihydrochromen-4-one
CID 163075552
(2R)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 163088179
(3S,4S)-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70943555
[3,5-dihydroxy-2-[4-hydroxy-2-(5-hydroxy-7,8-dimethoxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]-6-(hydroxymethyl)oxan-4-yl] 4-hydroxybenzoate
CID 162819518

Frequently Asked Questions

What is the IUPAC name of (2S)-5-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-[(E)-5-hydroxy-2-prop-1-en-2-ylhex-4-enyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one?
The IUPAC name of (2S)-5-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-[(E)-5-hydroxy-2-prop-1-en-2-ylhex-4-enyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one (CID 71466754) is (2S)-5-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-[(E)-5-hydroxy-2-prop-1-en-2-ylhex-4-enyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2S)-5-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-[(E)-5-hydroxy-2-prop-1-en-2-ylhex-4-enyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one?
The canonical SMILES for (2S)-5-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-[(E)-5-hydroxy-2-prop-1-en-2-ylhex-4-enyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one is C=C(C)C(C/C=C(\C)O)Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c1O[C@H](c1ccc(O)cc1OC)CC2=O.
What is the InChIKey of (2S)-5-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-[(E)-5-hydroxy-2-prop-1-en-2-ylhex-4-enyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one?
The InChIKey is VUQJPYIZYZWIPG-RTDFVOIXSA-N. The full InChI is InChI=1S/C31H38O12/c1-14(2)16(6-5-15(3)33)9-19-24(42-31-29(39)28(38)27(37)25(13-32)43-31)12-21(36)26-20(35)11-23(41-30(19)26)18-8-7-17(34)10-22(18)40-4/h5,7-8,10,12,16,23,25,27-29,31-34,36-39H,1,6,9,11,13H2,2-4H3/b15-5+/t16?,23-,25+,27+,28-,29+,31+/m0/s1.
What are the key properties of (2S)-5-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-[(E)-5-hydroxy-2-prop-1-en-2-ylhex-4-enyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one?
(2S)-5-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-[(E)-5-hydroxy-2-prop-1-en-2-ylhex-4-enyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one has a molecular weight of 602.63 g/mol, XLogP of 2.58, 10 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-[(E)-5-hydroxy-2-prop-1-en-2-ylhex-4-enyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one is sourced from PubChem (CID 71466754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).