8-[(2R,3S)-2,3-bis(4-hydroxyphenyl)pentanoyl]oxyoctyl (2R,3S)-2,3-bis(4-hydroxyphenyl)pentanoate

C42H50O8 — CID 138753104

IUPAC8-[(2R,3S)-2,3-bis(4-hydroxyphenyl)pentanoyl]oxyoctyl (2R,3S)-2,3-bis(4-hydroxyphenyl)pentanoate
SMILESCC[C@H](c1ccc(O)cc1)[C@@H](C(=O)OCCCCCCCCOC(=O)[C@@H](c1ccc(O)cc1)[C@H](CC)c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C42H50O8/c1-3-37(29-11-19-33(43)20-12-29)39(31-15-23-35(45)24-16-31)41(47)49-27-9-7-5-6-8-10-28-50-42(48)40(32-17-25-36(46)26-18-32)38(4-2)30-13-21-34(44)22-14-30/h11-26,37-40,43-46H,3-10,27-28H2,1-2H3/t37-,38-,39+,40+/m1/s1
InChIKeyXRQONWRQMXAXHV-WESAGZJESA-N
MW682.85 g/mol
LogP9.19
Rot. Bonds19

About 8-[(2R,3S)-2,3-bis(4-hydroxyphenyl)pentanoyl]oxyoctyl (2R,3S)-2,3-bis(4-hydroxyphenyl)pentanoate

8-[(2R,3S)-2,3-bis(4-hydroxyphenyl)pentanoyl]oxyoctyl (2R,3S)-2,3-bis(4-hydroxyphenyl)pentanoate (PubChem CID 138753104) has the molecular formula C42H50O8 and a molecular weight of 682.85 g/mol. Its IUPAC name is 8-[(2R,3S)-2,3-bis(4-hydroxyphenyl)pentanoyl]oxyoctyl (2R,3S)-2,3-bis(4-hydroxyphenyl)pentanoate.

Molecular Properties

Compound Name8-[(2R,3S)-2,3-bis(4-hydroxyphenyl)pentanoyl]oxyoctyl (2R,3S)-2,3-bis(4-hydroxyphenyl)pentanoate
PubChem CID138753104
Molecular FormulaC42H50O8
Molecular Weight682.85 g/mol
Exact Mass682.35
IUPAC Name8-[(2R,3S)-2,3-bis(4-hydroxyphenyl)pentanoyl]oxyoctyl (2R,3S)-2,3-bis(4-hydroxyphenyl)pentanoate
SMILESCC[C@H](c1ccc(O)cc1)[C@@H](C(=O)OCCCCCCCCOC(=O)[C@@H](c1ccc(O)cc1)[C@H](CC)c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C42H50O8/c1-3-37(29-11-19-33(43)20-12-29)39(31-15-23-35(45)24-16-31)41(47)49-27-9-7-5-6-8-10-28-50-42(48)40(32-17-25-36(46)26-18-32)38(4-2)30-13-21-34(44)22-14-30/h11-26,37-40,43-46H,3-10,27-28H2,1-2H3/t37-,38-,39+,40+/m1/s1
InChIKeyXRQONWRQMXAXHV-WESAGZJESA-N
XLogP9.19
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.85
LogP ≤ 59.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 8-[(2R,3S)-2,3-bis(4-hydroxyphenyl)pentanoyl]oxyoctyl (2R,3S)-2,3-bis(4-hydroxyphenyl)pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3S)-2,3-bis(4-hydroxyphenyl)pentanoic acid
CID 12962939
nonyl 2-hydroxy-2-(4-hydroxyphenyl)acetate
CID 67727655
[(5S,6R)-5,6-bis(4-hydroxyphenyl)octyl] methanesulfonate
CID 73351304
octadecyl 3-(4-hydroxyphenyl)heptanoate
CID 174400127
4-(4-methylhexan-3-yl)phenol
CID 123259382
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354
octyl (2S)-2-(6-hydroxynaphthalen-2-yl)propanoate
CID 177386829
10-(4-hydroxybenzoyl)oxydecyl 4-hydroxybenzoate
CID 3896266
6-(4-hydroxybenzoyl)oxyhexyl 4-hydroxybenzoate
CID 19881496
2-(4-hydroxyphenyl)-3-methylpentanoic acid
CID 83820428
butane;docosyl 4-hydroxybenzoate
CID 175271638
butyl 2-ethyl-4-(4-hydroxyphenyl)pentanoate;methane
CID 159769667

Frequently Asked Questions

What is the IUPAC name of 8-[(2R,3S)-2,3-bis(4-hydroxyphenyl)pentanoyl]oxyoctyl (2R,3S)-2,3-bis(4-hydroxyphenyl)pentanoate?
The IUPAC name of 8-[(2R,3S)-2,3-bis(4-hydroxyphenyl)pentanoyl]oxyoctyl (2R,3S)-2,3-bis(4-hydroxyphenyl)pentanoate (CID 138753104) is 8-[(2R,3S)-2,3-bis(4-hydroxyphenyl)pentanoyl]oxyoctyl (2R,3S)-2,3-bis(4-hydroxyphenyl)pentanoate.
What is the SMILES notation for 8-[(2R,3S)-2,3-bis(4-hydroxyphenyl)pentanoyl]oxyoctyl (2R,3S)-2,3-bis(4-hydroxyphenyl)pentanoate?
The canonical SMILES for 8-[(2R,3S)-2,3-bis(4-hydroxyphenyl)pentanoyl]oxyoctyl (2R,3S)-2,3-bis(4-hydroxyphenyl)pentanoate is CC[C@H](c1ccc(O)cc1)[C@@H](C(=O)OCCCCCCCCOC(=O)[C@@H](c1ccc(O)cc1)[C@H](CC)c1ccc(O)cc1)c1ccc(O)cc1.
What is the InChIKey of 8-[(2R,3S)-2,3-bis(4-hydroxyphenyl)pentanoyl]oxyoctyl (2R,3S)-2,3-bis(4-hydroxyphenyl)pentanoate?
The InChIKey is XRQONWRQMXAXHV-WESAGZJESA-N. The full InChI is InChI=1S/C42H50O8/c1-3-37(29-11-19-33(43)20-12-29)39(31-15-23-35(45)24-16-31)41(47)49-27-9-7-5-6-8-10-28-50-42(48)40(32-17-25-36(46)26-18-32)38(4-2)30-13-21-34(44)22-14-30/h11-26,37-40,43-46H,3-10,27-28H2,1-2H3/t37-,38-,39+,40+/m1/s1.
What are the key properties of 8-[(2R,3S)-2,3-bis(4-hydroxyphenyl)pentanoyl]oxyoctyl (2R,3S)-2,3-bis(4-hydroxyphenyl)pentanoate?
8-[(2R,3S)-2,3-bis(4-hydroxyphenyl)pentanoyl]oxyoctyl (2R,3S)-2,3-bis(4-hydroxyphenyl)pentanoate has a molecular weight of 682.85 g/mol, XLogP of 9.19, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2R,3S)-2,3-bis(4-hydroxyphenyl)pentanoyl]oxyoctyl (2R,3S)-2,3-bis(4-hydroxyphenyl)pentanoate is sourced from PubChem (CID 138753104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).