[4-[2-[(2S,4R,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-[3-[(E)-3-[4-(benzenesulfonyloxy)phenyl]prop-2-enoyl]-2,6-dihydroxy-4-methoxyphenyl]oxan-2-yl]ethyl]phenyl] benzenesulfonate

C53H46O14S3 — CID 11586132

IUPAC[4-[2-[(2S,4R,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-[3-[(E)-3-[4-(benzenesulfonyloxy)phenyl]prop-2-enoyl]-2,6-dihydroxy-4-methoxyphenyl]oxan-2-yl]ethyl]phenyl] benzenesulfonate
SMILESCOc1cc(O)c([C@@H]2C[C@H](CCc3ccc(OS(=O)(=O)c4ccccc4)cc3)O[C@H](c3ccc(OS(=O)(=O)c4ccccc4)cc3)C2)c(O)c1C(=O)/C=C/c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C53H46O14S3/c1-63-50-35-48(55)51(53(56)52(50)47(54)32-22-37-19-27-41(28-20-37)66-69(59,60)45-13-7-3-8-14-45)39-33-43(29-21-36-17-25-40(26-18-36)65-68(57,58)44-11-5-2-6-12-44)64-49(34-39)38-23-30-42(31-24-38)67-70(61,62)46-15-9-4-10-16-46/h2-20,22-28,30-32,35,39,43,49,55-56H,21,29,33-34H2,1H3/b32-22+/t39-,43+,49+/m1/s1
InChIKeyJEKRRXZIXKCZCF-YVHKRPBNSA-N
MW1003.14 g/mol
LogP9.94
Rot. Bonds18

About [4-[2-[(2S,4R,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-[3-[(E)-3-[4-(benzenesulfonyloxy)phenyl]prop-2-enoyl]-2,6-dihydroxy-4-methoxyphenyl]oxan-2-yl]ethyl]phenyl] benzenesulfonate

[4-[2-[(2S,4R,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-[3-[(E)-3-[4-(benzenesulfonyloxy)phenyl]prop-2-enoyl]-2,6-dihydroxy-4-methoxyphenyl]oxan-2-yl]ethyl]phenyl] benzenesulfonate (PubChem CID 11586132) has the molecular formula C53H46O14S3 and a molecular weight of 1003.14 g/mol. Its IUPAC name is [4-[2-[(2S,4R,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-[3-[(E)-3-[4-(benzenesulfonyloxy)phenyl]prop-2-enoyl]-2,6-dihydroxy-4-methoxyphenyl]oxan-2-yl]ethyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-[2-[(2S,4R,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-[3-[(E)-3-[4-(benzenesulfonyloxy)phenyl]prop-2-enoyl]-2,6-dihydroxy-4-methoxyphenyl]oxan-2-yl]ethyl]phenyl] benzenesulfonate
PubChem CID11586132
Molecular FormulaC53H46O14S3
Molecular Weight1003.14 g/mol
Exact Mass1002.20
IUPAC Name[4-[2-[(2S,4R,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-[3-[(E)-3-[4-(benzenesulfonyloxy)phenyl]prop-2-enoyl]-2,6-dihydroxy-4-methoxyphenyl]oxan-2-yl]ethyl]phenyl] benzenesulfonate
SMILESCOc1cc(O)c([C@@H]2C[C@H](CCc3ccc(OS(=O)(=O)c4ccccc4)cc3)O[C@H](c3ccc(OS(=O)(=O)c4ccccc4)cc3)C2)c(O)c1C(=O)/C=C/c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C53H46O14S3/c1-63-50-35-48(55)51(53(56)52(50)47(54)32-22-37-19-27-41(28-20-37)66-69(59,60)45-13-7-3-8-14-45)39-33-43(29-21-36-17-25-40(26-18-36)65-68(57,58)44-11-5-2-6-12-44)64-49(34-39)38-23-30-42(31-24-38)67-70(61,62)46-15-9-4-10-16-46/h2-20,22-28,30-32,35,39,43,49,55-56H,21,29,33-34H2,1H3/b32-22+/t39-,43+,49+/m1/s1
InChIKeyJEKRRXZIXKCZCF-YVHKRPBNSA-N
XLogP9.94
TPSA206.10 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001003.14
LogP ≤ 59.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-[2-[(2S,4R,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-[3-[(E)-3-[4-(benzenesulfonyloxy)phenyl]prop-2-enoyl]-2,6-dihydroxy-4-methoxyphenyl]oxan-2-yl]ethyl]phenyl] benzenesulfonate with MolForge

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Related Compounds

[4-[(2S,4R,6S)-4-(3-bromo-2,4-dimethoxy-6-phenylmethoxyphenyl)-6-[2-(4-phenylmethoxyphenyl)ethyl]oxan-2-yl]phenyl] benzenesulfonate
CID 11650814
[4-[2-[(2S,4R,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-[4-methoxy-2,6-bis(2-trimethylsilylethoxymethoxy)phenyl]oxan-2-yl]ethyl]phenyl] benzenesulfonate
CID 11593245
[4-[2-[(2S,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-oxooxan-2-yl]ethyl]phenyl] benzenesulfonate
CID 24754960
(E)-1-[2,4-dihydroxy-3-[(2S,3R,4R,6S)-3-[(E,1S,5R)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-enyl]-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-yl]-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 162982673
7-hydroxy-2-(4-hydroxyphenyl)-8-[2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-yl]-5-methoxy-2,3-dihydrochromen-4-one
CID 74819419
1-[2,6-dihydroxy-3-(7-hydroxy-5,8-dimethoxy-2-phenyl-3,4-dihydro-2H-chromen-4-yl)-4-methoxyphenyl]-3-phenylprop-2-en-1-one
CID 74941365
(E)-1-(2,4-dihydroxy-3,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 7152435
(E)-1-[(1aR,7bR)-7-hydroxy-5-methoxy-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]-3-phenylprop-2-en-1-one
CID 163103545
(Z)-1-(2-hydroxy-3,4,6-trimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 92529712
(2R,4S,6R)-2-(4-methoxyphenyl)-6-[2-(4-methoxyphenyl)ethyl]oxan-4-ol
CID 122367194
1-[(2S)-4-hydroxy-6-methoxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]-3-phenylprop-2-en-1-one
CID 162955606
(E)-1-[2-hydroxy-3-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]-3-phenylprop-2-en-1-one
CID 53472452

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(2S,4R,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-[3-[(E)-3-[4-(benzenesulfonyloxy)phenyl]prop-2-enoyl]-2,6-dihydroxy-4-methoxyphenyl]oxan-2-yl]ethyl]phenyl] benzenesulfonate?
The IUPAC name of [4-[2-[(2S,4R,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-[3-[(E)-3-[4-(benzenesulfonyloxy)phenyl]prop-2-enoyl]-2,6-dihydroxy-4-methoxyphenyl]oxan-2-yl]ethyl]phenyl] benzenesulfonate (CID 11586132) is [4-[2-[(2S,4R,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-[3-[(E)-3-[4-(benzenesulfonyloxy)phenyl]prop-2-enoyl]-2,6-dihydroxy-4-methoxyphenyl]oxan-2-yl]ethyl]phenyl] benzenesulfonate.
What is the SMILES notation for [4-[2-[(2S,4R,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-[3-[(E)-3-[4-(benzenesulfonyloxy)phenyl]prop-2-enoyl]-2,6-dihydroxy-4-methoxyphenyl]oxan-2-yl]ethyl]phenyl] benzenesulfonate?
The canonical SMILES for [4-[2-[(2S,4R,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-[3-[(E)-3-[4-(benzenesulfonyloxy)phenyl]prop-2-enoyl]-2,6-dihydroxy-4-methoxyphenyl]oxan-2-yl]ethyl]phenyl] benzenesulfonate is COc1cc(O)c([C@@H]2C[C@H](CCc3ccc(OS(=O)(=O)c4ccccc4)cc3)O[C@H](c3ccc(OS(=O)(=O)c4ccccc4)cc3)C2)c(O)c1C(=O)/C=C/c1ccc(OS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [4-[2-[(2S,4R,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-[3-[(E)-3-[4-(benzenesulfonyloxy)phenyl]prop-2-enoyl]-2,6-dihydroxy-4-methoxyphenyl]oxan-2-yl]ethyl]phenyl] benzenesulfonate?
The InChIKey is JEKRRXZIXKCZCF-YVHKRPBNSA-N. The full InChI is InChI=1S/C53H46O14S3/c1-63-50-35-48(55)51(53(56)52(50)47(54)32-22-37-19-27-41(28-20-37)66-69(59,60)45-13-7-3-8-14-45)39-33-43(29-21-36-17-25-40(26-18-36)65-68(57,58)44-11-5-2-6-12-44)64-49(34-39)38-23-30-42(31-24-38)67-70(61,62)46-15-9-4-10-16-46/h2-20,22-28,30-32,35,39,43,49,55-56H,21,29,33-34H2,1H3/b32-22+/t39-,43+,49+/m1/s1.
What are the key properties of [4-[2-[(2S,4R,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-[3-[(E)-3-[4-(benzenesulfonyloxy)phenyl]prop-2-enoyl]-2,6-dihydroxy-4-methoxyphenyl]oxan-2-yl]ethyl]phenyl] benzenesulfonate?
[4-[2-[(2S,4R,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-[3-[(E)-3-[4-(benzenesulfonyloxy)phenyl]prop-2-enoyl]-2,6-dihydroxy-4-methoxyphenyl]oxan-2-yl]ethyl]phenyl] benzenesulfonate has a molecular weight of 1003.14 g/mol, XLogP of 9.94, 18 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(2S,4R,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-[3-[(E)-3-[4-(benzenesulfonyloxy)phenyl]prop-2-enoyl]-2,6-dihydroxy-4-methoxyphenyl]oxan-2-yl]ethyl]phenyl] benzenesulfonate is sourced from PubChem (CID 11586132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).