4,5,6,7-tetrachloro-2-[5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl]isoindole-1,3-dione

C34H27Cl4NO6S — CID 170453429

IUPAC4,5,6,7-tetrachloro-2-[5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl]isoindole-1,3-dione
SMILESO=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1C1C(Sc2ccccc2)OC(COCc2ccccc2)C(O)C1OCc1ccccc1
InChIInChI=1S/C34H27Cl4NO6S/c35-25-23-24(26(36)28(38)27(25)37)33(42)39(32(23)41)29-31(44-17-20-12-6-2-7-13-20)30(40)22(18-43-16-19-10-4-1-5-11-19)45-34(29)46-21-14-8-3-9-15-21/h1-15,22,29-31,34,40H,16-18H2
InChIKeyUYPXBUUVIPHTEU-UHFFFAOYSA-N
MW719.47 g/mol
LogP7.95
Rot. Bonds10

About 4,5,6,7-tetrachloro-2-[5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl]isoindole-1,3-dione

4,5,6,7-tetrachloro-2-[5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl]isoindole-1,3-dione (PubChem CID 170453429) has the molecular formula C34H27Cl4NO6S and a molecular weight of 719.47 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-2-[5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name4,5,6,7-tetrachloro-2-[5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl]isoindole-1,3-dione
PubChem CID170453429
Molecular FormulaC34H27Cl4NO6S
Molecular Weight719.47 g/mol
Exact Mass717.03
IUPAC Name4,5,6,7-tetrachloro-2-[5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl]isoindole-1,3-dione
SMILESO=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1C1C(Sc2ccccc2)OC(COCc2ccccc2)C(O)C1OCc1ccccc1
InChIInChI=1S/C34H27Cl4NO6S/c35-25-23-24(26(36)28(38)27(25)37)33(42)39(32(23)41)29-31(44-17-20-12-6-2-7-13-20)30(40)22(18-43-16-19-10-4-1-5-11-19)45-34(29)46-21-14-8-3-9-15-21/h1-15,22,29-31,34,40H,16-18H2
InChIKeyUYPXBUUVIPHTEU-UHFFFAOYSA-N
XLogP7.95
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.47
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol
CID 154007896
(2S,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-ol
CID 10721223
2-[(2R,3R,4R,5S,6R)-5-hydroxy-2,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
CID 11353700
[(2S,3R,4S,5R,6R)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] benzoate
CID 11249893
3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-phenylsulfanyloxolane
CID 73113637
(2S,3S,4R,5S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-phenylsulfanyloxolane
CID 101410206
(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-phenylsulfanyloxolane
CID 10994846
[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-4-hydroxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 56931523
[(2R,3R,4R,5S,6R)-5-hydroxy-2-pent-4-enoxy-6-(phenylmethoxymethyl)-3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-4-yl] acetate
CID 10651802
5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol
CID 23115739
(2R,3S,4R,5R,6S)-5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol
CID 10528627
[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-yl] acetate
CID 15864154

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrachloro-2-[5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl]isoindole-1,3-dione?
The IUPAC name of 4,5,6,7-tetrachloro-2-[5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl]isoindole-1,3-dione (CID 170453429) is 4,5,6,7-tetrachloro-2-[5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 4,5,6,7-tetrachloro-2-[5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl]isoindole-1,3-dione?
The canonical SMILES for 4,5,6,7-tetrachloro-2-[5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl]isoindole-1,3-dione is O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1C1C(Sc2ccccc2)OC(COCc2ccccc2)C(O)C1OCc1ccccc1.
What is the InChIKey of 4,5,6,7-tetrachloro-2-[5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl]isoindole-1,3-dione?
The InChIKey is UYPXBUUVIPHTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27Cl4NO6S/c35-25-23-24(26(36)28(38)27(25)37)33(42)39(32(23)41)29-31(44-17-20-12-6-2-7-13-20)30(40)22(18-43-16-19-10-4-1-5-11-19)45-34(29)46-21-14-8-3-9-15-21/h1-15,22,29-31,34,40H,16-18H2.
What are the key properties of 4,5,6,7-tetrachloro-2-[5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl]isoindole-1,3-dione?
4,5,6,7-tetrachloro-2-[5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl]isoindole-1,3-dione has a molecular weight of 719.47 g/mol, XLogP of 7.95, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrachloro-2-[5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 170453429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).