[7-[5,6-bis(hydroxymethyl)-7-phenyl-1,3-dihydro-2-benzofuran-4-yl]-6-(hydroxymethyl)-4-phenyl-1,3-dihydro-2-benzofuran-5-yl]methanol;but-2-yne-1,4-diol;3-[6-(3-phenylprop-2-ynoxy)hexa-2,4-diynoxy]prop-1-ynylbenzene

C60H54O10 — CID 158825159

IUPAC[7-[5,6-bis(hydroxymethyl)-7-phenyl-1,3-dihydro-2-benzofuran-4-yl]-6-(hydroxymethyl)-4-phenyl-1,3-dihydro-2-benzofuran-5-yl]methanol;but-2-yne-1,4-diol;3-[6-(3-phenylprop-2-ynoxy)hexa-2,4-diynoxy]prop-1-ynylbenzene
SMILESC(C#CCOCC#Cc1ccccc1)#CCOCC#Cc1ccccc1.OCC#CCO.OCc1c(CO)c(-c2c(CO)c(CO)c(-c3ccccc3)c3c2COC3)c2c(c1-c1ccccc1)COC2
InChIInChI=1S/C32H30O6.C24H18O2.C4H6O2/c33-11-21-23(13-35)31(27-17-37-15-25(27)29(21)19-7-3-1-4-8-19)32-24(14-36)22(12-34)30(20-9-5-2-6-10-20)26-16-38-18-28(26)32;1(9-19-25-21-11-17-23-13-5-3-6-14-23)2-10-20-26-22-12-18-24-15-7-4-8-16-24;5-3-1-2-4-6/h1-10,33-36H,11-18H2;3-8,13-16H,19-22H2;5-6H,3-4H2
InChIKeyIWJBEGACIZXIQD-UHFFFAOYSA-N
MW935.08 g/mol
LogP6.82
Rot. Bonds11

About [7-[5,6-bis(hydroxymethyl)-7-phenyl-1,3-dihydro-2-benzofuran-4-yl]-6-(hydroxymethyl)-4-phenyl-1,3-dihydro-2-benzofuran-5-yl]methanol;but-2-yne-1,4-diol;3-[6-(3-phenylprop-2-ynoxy)hexa-2,4-diynoxy]prop-1-ynylbenzene

[7-[5,6-bis(hydroxymethyl)-7-phenyl-1,3-dihydro-2-benzofuran-4-yl]-6-(hydroxymethyl)-4-phenyl-1,3-dihydro-2-benzofuran-5-yl]methanol;but-2-yne-1,4-diol;3-[6-(3-phenylprop-2-ynoxy)hexa-2,4-diynoxy]prop-1-ynylbenzene (PubChem CID 158825159) has the molecular formula C60H54O10 and a molecular weight of 935.08 g/mol. Its IUPAC name is [7-[5,6-bis(hydroxymethyl)-7-phenyl-1,3-dihydro-2-benzofuran-4-yl]-6-(hydroxymethyl)-4-phenyl-1,3-dihydro-2-benzofuran-5-yl]methanol;but-2-yne-1,4-diol;3-[6-(3-phenylprop-2-ynoxy)hexa-2,4-diynoxy]prop-1-ynylbenzene.

Molecular Properties

Compound Name[7-[5,6-bis(hydroxymethyl)-7-phenyl-1,3-dihydro-2-benzofuran-4-yl]-6-(hydroxymethyl)-4-phenyl-1,3-dihydro-2-benzofuran-5-yl]methanol;but-2-yne-1,4-diol;3-[6-(3-phenylprop-2-ynoxy)hexa-2,4-diynoxy]prop-1-ynylbenzene
PubChem CID158825159
Molecular FormulaC60H54O10
Molecular Weight935.08 g/mol
Exact Mass934.37
IUPAC Name[7-[5,6-bis(hydroxymethyl)-7-phenyl-1,3-dihydro-2-benzofuran-4-yl]-6-(hydroxymethyl)-4-phenyl-1,3-dihydro-2-benzofuran-5-yl]methanol;but-2-yne-1,4-diol;3-[6-(3-phenylprop-2-ynoxy)hexa-2,4-diynoxy]prop-1-ynylbenzene
SMILESC(C#CCOCC#Cc1ccccc1)#CCOCC#Cc1ccccc1.OCC#CCO.OCc1c(CO)c(-c2c(CO)c(CO)c(-c3ccccc3)c3c2COC3)c2c(c1-c1ccccc1)COC2
InChIInChI=1S/C32H30O6.C24H18O2.C4H6O2/c33-11-21-23(13-35)31(27-17-37-15-25(27)29(21)19-7-3-1-4-8-19)32-24(14-36)22(12-34)30(20-9-5-2-6-10-20)26-16-38-18-28(26)32;1(9-19-25-21-11-17-23-13-5-3-6-14-23)2-10-20-26-22-12-18-24-15-7-4-8-16-24;5-3-1-2-4-6/h1-10,33-36H,11-18H2;3-8,13-16H,19-22H2;5-6H,3-4H2
InChIKeyIWJBEGACIZXIQD-UHFFFAOYSA-N
XLogP6.82
TPSA158.30 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500935.08
LogP ≤ 56.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-[5,6-bis(hydroxymethyl)-7-phenyl-1,3-dihydro-2-benzofuran-4-yl]-6-(hydroxymethyl)-4-phenyl-1,3-dihydro-2-benzofuran-5-yl]methanol;but-2-yne-1,4-diol;3-[6-(3-phenylprop-2-ynoxy)hexa-2,4-diynoxy]prop-1-ynylbenzene?
The IUPAC name of [7-[5,6-bis(hydroxymethyl)-7-phenyl-1,3-dihydro-2-benzofuran-4-yl]-6-(hydroxymethyl)-4-phenyl-1,3-dihydro-2-benzofuran-5-yl]methanol;but-2-yne-1,4-diol;3-[6-(3-phenylprop-2-ynoxy)hexa-2,4-diynoxy]prop-1-ynylbenzene (CID 158825159) is [7-[5,6-bis(hydroxymethyl)-7-phenyl-1,3-dihydro-2-benzofuran-4-yl]-6-(hydroxymethyl)-4-phenyl-1,3-dihydro-2-benzofuran-5-yl]methanol;but-2-yne-1,4-diol;3-[6-(3-phenylprop-2-ynoxy)hexa-2,4-diynoxy]prop-1-ynylbenzene.
What is the SMILES notation for [7-[5,6-bis(hydroxymethyl)-7-phenyl-1,3-dihydro-2-benzofuran-4-yl]-6-(hydroxymethyl)-4-phenyl-1,3-dihydro-2-benzofuran-5-yl]methanol;but-2-yne-1,4-diol;3-[6-(3-phenylprop-2-ynoxy)hexa-2,4-diynoxy]prop-1-ynylbenzene?
The canonical SMILES for [7-[5,6-bis(hydroxymethyl)-7-phenyl-1,3-dihydro-2-benzofuran-4-yl]-6-(hydroxymethyl)-4-phenyl-1,3-dihydro-2-benzofuran-5-yl]methanol;but-2-yne-1,4-diol;3-[6-(3-phenylprop-2-ynoxy)hexa-2,4-diynoxy]prop-1-ynylbenzene is C(C#CCOCC#Cc1ccccc1)#CCOCC#Cc1ccccc1.OCC#CCO.OCc1c(CO)c(-c2c(CO)c(CO)c(-c3ccccc3)c3c2COC3)c2c(c1-c1ccccc1)COC2.
What is the InChIKey of [7-[5,6-bis(hydroxymethyl)-7-phenyl-1,3-dihydro-2-benzofuran-4-yl]-6-(hydroxymethyl)-4-phenyl-1,3-dihydro-2-benzofuran-5-yl]methanol;but-2-yne-1,4-diol;3-[6-(3-phenylprop-2-ynoxy)hexa-2,4-diynoxy]prop-1-ynylbenzene?
The InChIKey is IWJBEGACIZXIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30O6.C24H18O2.C4H6O2/c33-11-21-23(13-35)31(27-17-37-15-25(27)29(21)19-7-3-1-4-8-19)32-24(14-36)22(12-34)30(20-9-5-2-6-10-20)26-16-38-18-28(26)32;1(9-19-25-21-11-17-23-13-5-3-6-14-23)2-10-20-26-22-12-18-24-15-7-4-8-16-24;5-3-1-2-4-6/h1-10,33-36H,11-18H2;3-8,13-16H,19-22H2;5-6H,3-4H2.
What are the key properties of [7-[5,6-bis(hydroxymethyl)-7-phenyl-1,3-dihydro-2-benzofuran-4-yl]-6-(hydroxymethyl)-4-phenyl-1,3-dihydro-2-benzofuran-5-yl]methanol;but-2-yne-1,4-diol;3-[6-(3-phenylprop-2-ynoxy)hexa-2,4-diynoxy]prop-1-ynylbenzene?
[7-[5,6-bis(hydroxymethyl)-7-phenyl-1,3-dihydro-2-benzofuran-4-yl]-6-(hydroxymethyl)-4-phenyl-1,3-dihydro-2-benzofuran-5-yl]methanol;but-2-yne-1,4-diol;3-[6-(3-phenylprop-2-ynoxy)hexa-2,4-diynoxy]prop-1-ynylbenzene has a molecular weight of 935.08 g/mol, XLogP of 6.82, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[5,6-bis(hydroxymethyl)-7-phenyl-1,3-dihydro-2-benzofuran-4-yl]-6-(hydroxymethyl)-4-phenyl-1,3-dihydro-2-benzofuran-5-yl]methanol;but-2-yne-1,4-diol;3-[6-(3-phenylprop-2-ynoxy)hexa-2,4-diynoxy]prop-1-ynylbenzene is sourced from PubChem (CID 158825159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).