3-[4-[[5-[2-[4-[1,1-bis[4-hydroxy-3,5-bis[[4-(2-oxooxolan-3-yl)oxyphenyl]methyl]phenyl]ethyl]phenyl]propan-2-yl]-2-hydroxy-3-[[4-(2-oxooxolan-3-yl)oxyphenyl]methyl]phenyl]methyl]phenoxy]oxolan-2-one

C95H88O21 — CID 58640870

IUPAC3-[4-[[5-[2-[4-[1,1-bis[4-hydroxy-3,5-bis[[4-(2-oxooxolan-3-yl)oxyphenyl]methyl]phenyl]ethyl]phenyl]propan-2-yl]-2-hydroxy-3-[[4-(2-oxooxolan-3-yl)oxyphenyl]methyl]phenyl]methyl]phenoxy]oxolan-2-one
SMILESCC(C)(c1ccc(C(C)(c2cc(Cc3ccc(OC4CCOC4=O)cc3)c(O)c(Cc3ccc(OC4CCOC4=O)cc3)c2)c2cc(Cc3ccc(OC4CCOC4=O)cc3)c(O)c(Cc3ccc(OC4CCOC4=O)cc3)c2)cc1)c1cc(Cc2ccc(OC3CCOC3=O)cc2)c(O)c(Cc2ccc(OC3CCOC3=O)cc2)c1
InChIInChI=1S/C95H88O21/c1-94(2,70-50-62(44-56-4-20-73(21-5-56)111-79-32-38-105-88(79)99)85(96)63(51-70)45-57-6-22-74(23-7-57)112-80-33-39-106-89(80)100)68-16-18-69(19-17-68)95(3,71-52-64(46-58-8-24-75(25-9-58)113-81-34-40-107-90(81)101)86(97)65(53-71)47-59-10-26-76(27-11-59)114-82-35-41-108-91(82)102)72-54-66(48-60-12-28-77(29-13-60)115-83-36-42-109-92(83)103)87(98)67(55-72)49-61-14-30-78(31-15-61)116-84-37-43-110-93(84)104/h4-31,50-55,79-84,96-98H,32-49H2,1-3H3
InChIKeyXERINSPJZHFQCS-UHFFFAOYSA-N
MW1565.73 g/mol
LogP14.19
Rot. Bonds29

About 3-[4-[[5-[2-[4-[1,1-bis[4-hydroxy-3,5-bis[[4-(2-oxooxolan-3-yl)oxyphenyl]methyl]phenyl]ethyl]phenyl]propan-2-yl]-2-hydroxy-3-[[4-(2-oxooxolan-3-yl)oxyphenyl]methyl]phenyl]methyl]phenoxy]oxolan-2-one

3-[4-[[5-[2-[4-[1,1-bis[4-hydroxy-3,5-bis[[4-(2-oxooxolan-3-yl)oxyphenyl]methyl]phenyl]ethyl]phenyl]propan-2-yl]-2-hydroxy-3-[[4-(2-oxooxolan-3-yl)oxyphenyl]methyl]phenyl]methyl]phenoxy]oxolan-2-one (PubChem CID 58640870) has the molecular formula C95H88O21 and a molecular weight of 1565.73 g/mol. Its IUPAC name is 3-[4-[[5-[2-[4-[1,1-bis[4-hydroxy-3,5-bis[[4-(2-oxooxolan-3-yl)oxyphenyl]methyl]phenyl]ethyl]phenyl]propan-2-yl]-2-hydroxy-3-[[4-(2-oxooxolan-3-yl)oxyphenyl]methyl]phenyl]methyl]phenoxy]oxolan-2-one.

Molecular Properties

Compound Name3-[4-[[5-[2-[4-[1,1-bis[4-hydroxy-3,5-bis[[4-(2-oxooxolan-3-yl)oxyphenyl]methyl]phenyl]ethyl]phenyl]propan-2-yl]-2-hydroxy-3-[[4-(2-oxooxolan-3-yl)oxyphenyl]methyl]phenyl]methyl]phenoxy]oxolan-2-one
PubChem CID58640870
Molecular FormulaC95H88O21
Molecular Weight1565.73 g/mol
Exact Mass1564.58
IUPAC Name3-[4-[[5-[2-[4-[1,1-bis[4-hydroxy-3,5-bis[[4-(2-oxooxolan-3-yl)oxyphenyl]methyl]phenyl]ethyl]phenyl]propan-2-yl]-2-hydroxy-3-[[4-(2-oxooxolan-3-yl)oxyphenyl]methyl]phenyl]methyl]phenoxy]oxolan-2-one
SMILESCC(C)(c1ccc(C(C)(c2cc(Cc3ccc(OC4CCOC4=O)cc3)c(O)c(Cc3ccc(OC4CCOC4=O)cc3)c2)c2cc(Cc3ccc(OC4CCOC4=O)cc3)c(O)c(Cc3ccc(OC4CCOC4=O)cc3)c2)cc1)c1cc(Cc2ccc(OC3CCOC3=O)cc2)c(O)c(Cc2ccc(OC3CCOC3=O)cc2)c1
InChIInChI=1S/C95H88O21/c1-94(2,70-50-62(44-56-4-20-73(21-5-56)111-79-32-38-105-88(79)99)85(96)63(51-70)45-57-6-22-74(23-7-57)112-80-33-39-106-89(80)100)68-16-18-69(19-17-68)95(3,71-52-64(46-58-8-24-75(25-9-58)113-81-34-40-107-90(81)101)86(97)65(53-71)47-59-10-26-76(27-11-59)114-82-35-41-108-91(82)102)72-54-66(48-60-12-28-77(29-13-60)115-83-36-42-109-92(83)103)87(98)67(55-72)49-61-14-30-78(31-15-61)116-84-37-43-110-93(84)104/h4-31,50-55,79-84,96-98H,32-49H2,1-3H3
InChIKeyXERINSPJZHFQCS-UHFFFAOYSA-N
XLogP14.19
TPSA273.87 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds29
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001565.73
LogP ≤ 514.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 3-[4-[[5-[2-[4-[1,1-bis[4-hydroxy-3,5-bis[[4-(2-oxooxolan-3-yl)oxyphenyl]methyl]phenyl]ethyl]phenyl]propan-2-yl]-2-hydroxy-3-[[4-(2-oxooxolan-3-yl)oxyphenyl]methyl]phenyl]methyl]phenoxy]oxolan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-[2-[4-[1,1-bis[4-hydroxy-3,5-bis[[4-(2-oxooxolan-3-yl)oxyphenyl]methyl]phenyl]ethyl]phenyl]propan-2-yl]-2-hydroxy-3-[[4-(2-oxooxolan-3-yl)oxyphenyl]methyl]phenyl]methyl]phenoxy]oxolan-2-one?
The IUPAC name of 3-[4-[[5-[2-[4-[1,1-bis[4-hydroxy-3,5-bis[[4-(2-oxooxolan-3-yl)oxyphenyl]methyl]phenyl]ethyl]phenyl]propan-2-yl]-2-hydroxy-3-[[4-(2-oxooxolan-3-yl)oxyphenyl]methyl]phenyl]methyl]phenoxy]oxolan-2-one (CID 58640870) is 3-[4-[[5-[2-[4-[1,1-bis[4-hydroxy-3,5-bis[[4-(2-oxooxolan-3-yl)oxyphenyl]methyl]phenyl]ethyl]phenyl]propan-2-yl]-2-hydroxy-3-[[4-(2-oxooxolan-3-yl)oxyphenyl]methyl]phenyl]methyl]phenoxy]oxolan-2-one.
What is the SMILES notation for 3-[4-[[5-[2-[4-[1,1-bis[4-hydroxy-3,5-bis[[4-(2-oxooxolan-3-yl)oxyphenyl]methyl]phenyl]ethyl]phenyl]propan-2-yl]-2-hydroxy-3-[[4-(2-oxooxolan-3-yl)oxyphenyl]methyl]phenyl]methyl]phenoxy]oxolan-2-one?
The canonical SMILES for 3-[4-[[5-[2-[4-[1,1-bis[4-hydroxy-3,5-bis[[4-(2-oxooxolan-3-yl)oxyphenyl]methyl]phenyl]ethyl]phenyl]propan-2-yl]-2-hydroxy-3-[[4-(2-oxooxolan-3-yl)oxyphenyl]methyl]phenyl]methyl]phenoxy]oxolan-2-one is CC(C)(c1ccc(C(C)(c2cc(Cc3ccc(OC4CCOC4=O)cc3)c(O)c(Cc3ccc(OC4CCOC4=O)cc3)c2)c2cc(Cc3ccc(OC4CCOC4=O)cc3)c(O)c(Cc3ccc(OC4CCOC4=O)cc3)c2)cc1)c1cc(Cc2ccc(OC3CCOC3=O)cc2)c(O)c(Cc2ccc(OC3CCOC3=O)cc2)c1.
What is the InChIKey of 3-[4-[[5-[2-[4-[1,1-bis[4-hydroxy-3,5-bis[[4-(2-oxooxolan-3-yl)oxyphenyl]methyl]phenyl]ethyl]phenyl]propan-2-yl]-2-hydroxy-3-[[4-(2-oxooxolan-3-yl)oxyphenyl]methyl]phenyl]methyl]phenoxy]oxolan-2-one?
The InChIKey is XERINSPJZHFQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C95H88O21/c1-94(2,70-50-62(44-56-4-20-73(21-5-56)111-79-32-38-105-88(79)99)85(96)63(51-70)45-57-6-22-74(23-7-57)112-80-33-39-106-89(80)100)68-16-18-69(19-17-68)95(3,71-52-64(46-58-8-24-75(25-9-58)113-81-34-40-107-90(81)101)86(97)65(53-71)47-59-10-26-76(27-11-59)114-82-35-41-108-91(82)102)72-54-66(48-60-12-28-77(29-13-60)115-83-36-42-109-92(83)103)87(98)67(55-72)49-61-14-30-78(31-15-61)116-84-37-43-110-93(84)104/h4-31,50-55,79-84,96-98H,32-49H2,1-3H3.
What are the key properties of 3-[4-[[5-[2-[4-[1,1-bis[4-hydroxy-3,5-bis[[4-(2-oxooxolan-3-yl)oxyphenyl]methyl]phenyl]ethyl]phenyl]propan-2-yl]-2-hydroxy-3-[[4-(2-oxooxolan-3-yl)oxyphenyl]methyl]phenyl]methyl]phenoxy]oxolan-2-one?
3-[4-[[5-[2-[4-[1,1-bis[4-hydroxy-3,5-bis[[4-(2-oxooxolan-3-yl)oxyphenyl]methyl]phenyl]ethyl]phenyl]propan-2-yl]-2-hydroxy-3-[[4-(2-oxooxolan-3-yl)oxyphenyl]methyl]phenyl]methyl]phenoxy]oxolan-2-one has a molecular weight of 1565.73 g/mol, XLogP of 14.19, 29 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-[2-[4-[1,1-bis[4-hydroxy-3,5-bis[[4-(2-oxooxolan-3-yl)oxyphenyl]methyl]phenyl]ethyl]phenyl]propan-2-yl]-2-hydroxy-3-[[4-(2-oxooxolan-3-yl)oxyphenyl]methyl]phenyl]methyl]phenoxy]oxolan-2-one is sourced from PubChem (CID 58640870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).