2-[[2-(4-hydroxy-3,5-dimethoxyphenyl)-5-(3-hydroxyprop-1-enyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C27H34O12 — CID 162862660

IUPAC2-[[2-(4-hydroxy-3,5-dimethoxyphenyl)-5-(3-hydroxyprop-1-enyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1cc(C2Oc3c(OC)cc(C=CCO)cc3C2COC2OC(CO)C(O)C(O)C2O)cc(OC)c1O
InChIInChI=1S/C27H34O12/c1-34-17-9-14(10-18(35-2)21(17)30)25-16(12-37-27-24(33)23(32)22(31)20(11-29)38-27)15-7-13(5-4-6-28)8-19(36-3)26(15)39-25/h4-5,7-10,16,20,22-25,27-33H,6,11-12H2,1-3H3
InChIKeyFTCVRYRVLGJPSL-UHFFFAOYSA-N
MW550.56 g/mol
LogP0.46
Rot. Bonds10

About 2-[[2-(4-hydroxy-3,5-dimethoxyphenyl)-5-(3-hydroxyprop-1-enyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[[2-(4-hydroxy-3,5-dimethoxyphenyl)-5-(3-hydroxyprop-1-enyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162862660) has the molecular formula C27H34O12 and a molecular weight of 550.56 g/mol. Its IUPAC name is 2-[[2-(4-hydroxy-3,5-dimethoxyphenyl)-5-(3-hydroxyprop-1-enyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[[2-(4-hydroxy-3,5-dimethoxyphenyl)-5-(3-hydroxyprop-1-enyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID162862660
Molecular FormulaC27H34O12
Molecular Weight550.56 g/mol
Exact Mass550.21
IUPAC Name2-[[2-(4-hydroxy-3,5-dimethoxyphenyl)-5-(3-hydroxyprop-1-enyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1cc(C2Oc3c(OC)cc(C=CCO)cc3C2COC2OC(CO)C(O)C(O)C2O)cc(OC)c1O
InChIInChI=1S/C27H34O12/c1-34-17-9-14(10-18(35-2)21(17)30)25-16(12-37-27-24(33)23(32)22(31)20(11-29)38-27)15-7-13(5-4-6-28)8-19(36-3)26(15)39-25/h4-5,7-10,16,20,22-25,27-33H,6,11-12H2,1-3H3
InChIKeyFTCVRYRVLGJPSL-UHFFFAOYSA-N
XLogP0.46
TPSA176.76 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500550.56
LogP ≤ 50.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 2-[[2-(4-hydroxy-3,5-dimethoxyphenyl)-5-(3-hydroxyprop-1-enyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

3-[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3-[[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal
CID 162992744
(2R,3R,4S,5S,6R)-2-[[(2S,3R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102262566
(2S,3R,4R,5R,6R)-2-[(E)-3-[(2R,3S)-7-hydroxy-3-(hydroxymethyl)-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162987816
(2R,3R,4S,5S,6R)-2-[[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-6-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102034298
(2R,3R,4S,5S,6R)-2-[[5-[(E)-3-butoxyprop-1-enyl]-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57382619
(2R,3R,4S,5S,6R)-2-[[(2R,3S)-5-(3-butoxyprop-1-enyl)-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162929819
2-[3-[2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163035854
(2S,3S,4R,5R,6S)-2-[[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162961461
(2R,3R,4S,5S,6R)-2-[[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10098244
(2R,3R,4S,5S,6R)-2-[[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 95223221
4-[3-(hydroxymethyl)-5-[3-(hydroxymethyl)-5-(3-hydroxyprop-1-enyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
CID 71439988
3-[(2S,3R)-3-(hydroxymethyl)-7-methoxy-2-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal
CID 162884960

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-hydroxy-3,5-dimethoxyphenyl)-5-(3-hydroxyprop-1-enyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[[2-(4-hydroxy-3,5-dimethoxyphenyl)-5-(3-hydroxyprop-1-enyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162862660) is 2-[[2-(4-hydroxy-3,5-dimethoxyphenyl)-5-(3-hydroxyprop-1-enyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[[2-(4-hydroxy-3,5-dimethoxyphenyl)-5-(3-hydroxyprop-1-enyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[[2-(4-hydroxy-3,5-dimethoxyphenyl)-5-(3-hydroxyprop-1-enyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is COc1cc(C2Oc3c(OC)cc(C=CCO)cc3C2COC2OC(CO)C(O)C(O)C2O)cc(OC)c1O.
What is the InChIKey of 2-[[2-(4-hydroxy-3,5-dimethoxyphenyl)-5-(3-hydroxyprop-1-enyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is FTCVRYRVLGJPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O12/c1-34-17-9-14(10-18(35-2)21(17)30)25-16(12-37-27-24(33)23(32)22(31)20(11-29)38-27)15-7-13(5-4-6-28)8-19(36-3)26(15)39-25/h4-5,7-10,16,20,22-25,27-33H,6,11-12H2,1-3H3.
What are the key properties of 2-[[2-(4-hydroxy-3,5-dimethoxyphenyl)-5-(3-hydroxyprop-1-enyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[[2-(4-hydroxy-3,5-dimethoxyphenyl)-5-(3-hydroxyprop-1-enyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 550.56 g/mol, XLogP of 0.46, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-hydroxy-3,5-dimethoxyphenyl)-5-(3-hydroxyprop-1-enyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162862660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).