4-[(1S,2S,7R,8R,9S)-2-(4-hydroxy-3-methoxyphenyl)-1,7,8-tris(hydroxymethyl)-4-methoxy-1,2,6,7,8,9-hexahydrobenzo[e][1]benzofuran-9-yl]-2-methoxyphenol

C30H34O9 — CID 125181495

IUPAC4-[(1S,2S,7R,8R,9S)-2-(4-hydroxy-3-methoxyphenyl)-1,7,8-tris(hydroxymethyl)-4-methoxy-1,2,6,7,8,9-hexahydrobenzo[e][1]benzofuran-9-yl]-2-methoxyphenol
SMILESCOc1cc([C@H]2c3c(cc(OC)c4c3[C@@H](CO)[C@@H](c3ccc(O)c(OC)c3)O4)C[C@@H](CO)[C@@H]2CO)ccc1O
InChIInChI=1S/C30H34O9/c1-36-23-9-15(4-6-21(23)34)26-19(13-32)18(12-31)8-17-11-25(38-3)30-28(27(17)26)20(14-33)29(39-30)16-5-7-22(35)24(10-16)37-2/h4-7,9-11,18-20,26,29,31-35H,8,12-14H2,1-3H3/t18-,19-,20+,26+,29+/m0/s1
InChIKeyBEMKEMOWLZXDHN-QBBKHEGPSA-N
MW538.59 g/mol
LogP3.24
Rot. Bonds8

About 4-[(1S,2S,7R,8R,9S)-2-(4-hydroxy-3-methoxyphenyl)-1,7,8-tris(hydroxymethyl)-4-methoxy-1,2,6,7,8,9-hexahydrobenzo[e][1]benzofuran-9-yl]-2-methoxyphenol

4-[(1S,2S,7R,8R,9S)-2-(4-hydroxy-3-methoxyphenyl)-1,7,8-tris(hydroxymethyl)-4-methoxy-1,2,6,7,8,9-hexahydrobenzo[e][1]benzofuran-9-yl]-2-methoxyphenol (PubChem CID 125181495) has the molecular formula C30H34O9 and a molecular weight of 538.59 g/mol. Its IUPAC name is 4-[(1S,2S,7R,8R,9S)-2-(4-hydroxy-3-methoxyphenyl)-1,7,8-tris(hydroxymethyl)-4-methoxy-1,2,6,7,8,9-hexahydrobenzo[e][1]benzofuran-9-yl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[(1S,2S,7R,8R,9S)-2-(4-hydroxy-3-methoxyphenyl)-1,7,8-tris(hydroxymethyl)-4-methoxy-1,2,6,7,8,9-hexahydrobenzo[e][1]benzofuran-9-yl]-2-methoxyphenol
PubChem CID125181495
Molecular FormulaC30H34O9
Molecular Weight538.59 g/mol
Exact Mass538.22
IUPAC Name4-[(1S,2S,7R,8R,9S)-2-(4-hydroxy-3-methoxyphenyl)-1,7,8-tris(hydroxymethyl)-4-methoxy-1,2,6,7,8,9-hexahydrobenzo[e][1]benzofuran-9-yl]-2-methoxyphenol
SMILESCOc1cc([C@H]2c3c(cc(OC)c4c3[C@@H](CO)[C@@H](c3ccc(O)c(OC)c3)O4)C[C@@H](CO)[C@@H]2CO)ccc1O
InChIInChI=1S/C30H34O9/c1-36-23-9-15(4-6-21(23)34)26-19(13-32)18(12-31)8-17-11-25(38-3)30-28(27(17)26)20(14-33)29(39-30)16-5-7-22(35)24(10-16)37-2/h4-7,9-11,18-20,26,29,31-35H,8,12-14H2,1-3H3/t18-,19-,20+,26+,29+/m0/s1
InChIKeyBEMKEMOWLZXDHN-QBBKHEGPSA-N
XLogP3.24
TPSA138.07 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.59
LogP ≤ 53.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 4-[(1S,2S,7R,8R,9S)-2-(4-hydroxy-3-methoxyphenyl)-1,7,8-tris(hydroxymethyl)-4-methoxy-1,2,6,7,8,9-hexahydrobenzo[e][1]benzofuran-9-yl]-2-methoxyphenol with MolForge

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Related Compounds

(6R,7R,8R)-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol
CID 11631864
4-[(3S)-2,3-bis(hydroxymethyl)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenol
CID 145288160
(6S,7S)-5-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methyl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 129175910
(2S,3R,4S,5S,6R)-2-[[8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-1,3-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56957663
4-[(3R)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
CID 46898348
4-[(2S,3R)-3-(hydroxymethyl)-5-(2-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
CID 154702982
8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-ol
CID 162927882
[3-(hydroxymethyl)-5,6,7-trimethoxy-4-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methanol
CID 72773069
6,7-diethyl-8-(4-hydroxy-3-methoxyphenyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol
CID 78192297
methyl (2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-carboxylate
CID 91885026
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
(1R,2R)-1-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propane-1,2,3-triol
CID 162948981

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2S,7R,8R,9S)-2-(4-hydroxy-3-methoxyphenyl)-1,7,8-tris(hydroxymethyl)-4-methoxy-1,2,6,7,8,9-hexahydrobenzo[e][1]benzofuran-9-yl]-2-methoxyphenol?
The IUPAC name of 4-[(1S,2S,7R,8R,9S)-2-(4-hydroxy-3-methoxyphenyl)-1,7,8-tris(hydroxymethyl)-4-methoxy-1,2,6,7,8,9-hexahydrobenzo[e][1]benzofuran-9-yl]-2-methoxyphenol (CID 125181495) is 4-[(1S,2S,7R,8R,9S)-2-(4-hydroxy-3-methoxyphenyl)-1,7,8-tris(hydroxymethyl)-4-methoxy-1,2,6,7,8,9-hexahydrobenzo[e][1]benzofuran-9-yl]-2-methoxyphenol.
What is the SMILES notation for 4-[(1S,2S,7R,8R,9S)-2-(4-hydroxy-3-methoxyphenyl)-1,7,8-tris(hydroxymethyl)-4-methoxy-1,2,6,7,8,9-hexahydrobenzo[e][1]benzofuran-9-yl]-2-methoxyphenol?
The canonical SMILES for 4-[(1S,2S,7R,8R,9S)-2-(4-hydroxy-3-methoxyphenyl)-1,7,8-tris(hydroxymethyl)-4-methoxy-1,2,6,7,8,9-hexahydrobenzo[e][1]benzofuran-9-yl]-2-methoxyphenol is COc1cc([C@H]2c3c(cc(OC)c4c3[C@@H](CO)[C@@H](c3ccc(O)c(OC)c3)O4)C[C@@H](CO)[C@@H]2CO)ccc1O.
What is the InChIKey of 4-[(1S,2S,7R,8R,9S)-2-(4-hydroxy-3-methoxyphenyl)-1,7,8-tris(hydroxymethyl)-4-methoxy-1,2,6,7,8,9-hexahydrobenzo[e][1]benzofuran-9-yl]-2-methoxyphenol?
The InChIKey is BEMKEMOWLZXDHN-QBBKHEGPSA-N. The full InChI is InChI=1S/C30H34O9/c1-36-23-9-15(4-6-21(23)34)26-19(13-32)18(12-31)8-17-11-25(38-3)30-28(27(17)26)20(14-33)29(39-30)16-5-7-22(35)24(10-16)37-2/h4-7,9-11,18-20,26,29,31-35H,8,12-14H2,1-3H3/t18-,19-,20+,26+,29+/m0/s1.
What are the key properties of 4-[(1S,2S,7R,8R,9S)-2-(4-hydroxy-3-methoxyphenyl)-1,7,8-tris(hydroxymethyl)-4-methoxy-1,2,6,7,8,9-hexahydrobenzo[e][1]benzofuran-9-yl]-2-methoxyphenol?
4-[(1S,2S,7R,8R,9S)-2-(4-hydroxy-3-methoxyphenyl)-1,7,8-tris(hydroxymethyl)-4-methoxy-1,2,6,7,8,9-hexahydrobenzo[e][1]benzofuran-9-yl]-2-methoxyphenol has a molecular weight of 538.59 g/mol, XLogP of 3.24, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2S,7R,8R,9S)-2-(4-hydroxy-3-methoxyphenyl)-1,7,8-tris(hydroxymethyl)-4-methoxy-1,2,6,7,8,9-hexahydrobenzo[e][1]benzofuran-9-yl]-2-methoxyphenol is sourced from PubChem (CID 125181495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).