4-[(2S,3R)-5-[(3S,3aR,6S,6aR)-3-(3-methoxy-4-phenylmethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol

C37H38O9 — CID 102231455

IUPAC4-[(2S,3R)-5-[(3S,3aR,6S,6aR)-3-(3-methoxy-4-phenylmethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
SMILESCOc1cc([C@H]2Oc3c(OC)cc([C@H]4OC[C@H]5[C@@H]4CO[C@@H]5c4ccc(OCc5ccccc5)c(OC)c4)cc3[C@@H]2CO)ccc1O
InChIInChI=1S/C37H38O9/c1-40-31-14-23(9-11-29(31)39)36-26(17-38)25-13-24(16-33(42-3)37(25)46-36)35-28-20-44-34(27(28)19-45-35)22-10-12-30(32(15-22)41-2)43-18-21-7-5-4-6-8-21/h4-16,26-28,34-36,38-39H,17-20H2,1-3H3/t26-,27-,28-,34+,35+,36+/m0/s1
InChIKeyUDGLDXFUZVSFLO-FXVJVYBPSA-N
MW626.70 g/mol
LogP6.28
Rot. Bonds10

About 4-[(2S,3R)-5-[(3S,3aR,6S,6aR)-3-(3-methoxy-4-phenylmethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol

4-[(2S,3R)-5-[(3S,3aR,6S,6aR)-3-(3-methoxy-4-phenylmethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol (PubChem CID 102231455) has the molecular formula C37H38O9 and a molecular weight of 626.70 g/mol. Its IUPAC name is 4-[(2S,3R)-5-[(3S,3aR,6S,6aR)-3-(3-methoxy-4-phenylmethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[(2S,3R)-5-[(3S,3aR,6S,6aR)-3-(3-methoxy-4-phenylmethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
PubChem CID102231455
Molecular FormulaC37H38O9
Molecular Weight626.70 g/mol
Exact Mass626.25
IUPAC Name4-[(2S,3R)-5-[(3S,3aR,6S,6aR)-3-(3-methoxy-4-phenylmethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
SMILESCOc1cc([C@H]2Oc3c(OC)cc([C@H]4OC[C@H]5[C@@H]4CO[C@@H]5c4ccc(OCc5ccccc5)c(OC)c4)cc3[C@@H]2CO)ccc1O
InChIInChI=1S/C37H38O9/c1-40-31-14-23(9-11-29(31)39)36-26(17-38)25-13-24(16-33(42-3)37(25)46-36)35-28-20-44-34(27(28)19-45-35)22-10-12-30(32(15-22)41-2)43-18-21-7-5-4-6-8-21/h4-16,26-28,34-36,38-39H,17-20H2,1-3H3/t26-,27-,28-,34+,35+,36+/m0/s1
InChIKeyUDGLDXFUZVSFLO-FXVJVYBPSA-N
XLogP6.28
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.70
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[(2S,3R)-5-[(3S,3aR,6S,6aR)-3-(3-methoxy-4-phenylmethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R)-5-[(3S,3aR,6S,6aR)-3-(3-methoxy-4-phenylmethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol?
The IUPAC name of 4-[(2S,3R)-5-[(3S,3aR,6S,6aR)-3-(3-methoxy-4-phenylmethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol (CID 102231455) is 4-[(2S,3R)-5-[(3S,3aR,6S,6aR)-3-(3-methoxy-4-phenylmethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol.
What is the SMILES notation for 4-[(2S,3R)-5-[(3S,3aR,6S,6aR)-3-(3-methoxy-4-phenylmethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol?
The canonical SMILES for 4-[(2S,3R)-5-[(3S,3aR,6S,6aR)-3-(3-methoxy-4-phenylmethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol is COc1cc([C@H]2Oc3c(OC)cc([C@H]4OC[C@H]5[C@@H]4CO[C@@H]5c4ccc(OCc5ccccc5)c(OC)c4)cc3[C@@H]2CO)ccc1O.
What is the InChIKey of 4-[(2S,3R)-5-[(3S,3aR,6S,6aR)-3-(3-methoxy-4-phenylmethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol?
The InChIKey is UDGLDXFUZVSFLO-FXVJVYBPSA-N. The full InChI is InChI=1S/C37H38O9/c1-40-31-14-23(9-11-29(31)39)36-26(17-38)25-13-24(16-33(42-3)37(25)46-36)35-28-20-44-34(27(28)19-45-35)22-10-12-30(32(15-22)41-2)43-18-21-7-5-4-6-8-21/h4-16,26-28,34-36,38-39H,17-20H2,1-3H3/t26-,27-,28-,34+,35+,36+/m0/s1.
What are the key properties of 4-[(2S,3R)-5-[(3S,3aR,6S,6aR)-3-(3-methoxy-4-phenylmethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol?
4-[(2S,3R)-5-[(3S,3aR,6S,6aR)-3-(3-methoxy-4-phenylmethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol has a molecular weight of 626.70 g/mol, XLogP of 6.28, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R)-5-[(3S,3aR,6S,6aR)-3-(3-methoxy-4-phenylmethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol is sourced from PubChem (CID 102231455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).