5-chloro-1-[[(2R,3R,4S,5S,6R)-3,5,6-trihydroxy-4-octoxyoxan-2-yl]methyl]-3-[[(2S,3S,4R,5R,6S)-3,5,6-trihydroxy-4-octoxyoxan-2-yl]methyl]benzimidazol-2-one

C35H57ClN2O11 — CID 124865507

IUPAC5-chloro-1-[[(2R,3R,4S,5S,6R)-3,5,6-trihydroxy-4-octoxyoxan-2-yl]methyl]-3-[[(2S,3S,4R,5R,6S)-3,5,6-trihydroxy-4-octoxyoxan-2-yl]methyl]benzimidazol-2-one
SMILESCCCCCCCCO[C@@H]1[C@@H](O)[C@H](Cn2c(=O)n(C[C@H]3O[C@@H](O)[C@@H](O)[C@@H](OCCCCCCCC)[C@@H]3O)c3ccc(Cl)cc32)O[C@H](O)[C@@H]1O
InChIInChI=1S/C35H57ClN2O11/c1-3-5-7-9-11-13-17-46-31-27(39)25(48-33(43)29(31)41)20-37-23-16-15-22(36)19-24(23)38(35(37)45)21-26-28(40)32(30(42)34(44)49-26)47-18-14-12-10-8-6-4-2/h15-16,19,25-34,39-44H,3-14,17-18,20-21H2,1-2H3/t25-,26+,27-,28+,29+,30-,31+,32-,33-,34+/m1/s1
InChIKeyTYZGHBBHKNSRMX-XTPDNODRSA-N
MW717.30 g/mol
LogP2.83
Rot. Bonds20

About 5-chloro-1-[[(2R,3R,4S,5S,6R)-3,5,6-trihydroxy-4-octoxyoxan-2-yl]methyl]-3-[[(2S,3S,4R,5R,6S)-3,5,6-trihydroxy-4-octoxyoxan-2-yl]methyl]benzimidazol-2-one

5-chloro-1-[[(2R,3R,4S,5S,6R)-3,5,6-trihydroxy-4-octoxyoxan-2-yl]methyl]-3-[[(2S,3S,4R,5R,6S)-3,5,6-trihydroxy-4-octoxyoxan-2-yl]methyl]benzimidazol-2-one (PubChem CID 124865507) has the molecular formula C35H57ClN2O11 and a molecular weight of 717.30 g/mol. Its IUPAC name is 5-chloro-1-[[(2R,3R,4S,5S,6R)-3,5,6-trihydroxy-4-octoxyoxan-2-yl]methyl]-3-[[(2S,3S,4R,5R,6S)-3,5,6-trihydroxy-4-octoxyoxan-2-yl]methyl]benzimidazol-2-one.

Molecular Properties

Compound Name5-chloro-1-[[(2R,3R,4S,5S,6R)-3,5,6-trihydroxy-4-octoxyoxan-2-yl]methyl]-3-[[(2S,3S,4R,5R,6S)-3,5,6-trihydroxy-4-octoxyoxan-2-yl]methyl]benzimidazol-2-one
PubChem CID124865507
Molecular FormulaC35H57ClN2O11
Molecular Weight717.30 g/mol
Exact Mass716.37
IUPAC Name5-chloro-1-[[(2R,3R,4S,5S,6R)-3,5,6-trihydroxy-4-octoxyoxan-2-yl]methyl]-3-[[(2S,3S,4R,5R,6S)-3,5,6-trihydroxy-4-octoxyoxan-2-yl]methyl]benzimidazol-2-one
SMILESCCCCCCCCO[C@@H]1[C@@H](O)[C@H](Cn2c(=O)n(C[C@H]3O[C@@H](O)[C@@H](O)[C@@H](OCCCCCCCC)[C@@H]3O)c3ccc(Cl)cc32)O[C@H](O)[C@@H]1O
InChIInChI=1S/C35H57ClN2O11/c1-3-5-7-9-11-13-17-46-31-27(39)25(48-33(43)29(31)41)20-37-23-16-15-22(36)19-24(23)38(35(37)45)21-26-28(40)32(30(42)34(44)49-26)47-18-14-12-10-8-6-4-2/h15-16,19,25-34,39-44H,3-14,17-18,20-21H2,1-2H3/t25-,26+,27-,28+,29+,30-,31+,32-,33-,34+/m1/s1
InChIKeyTYZGHBBHKNSRMX-XTPDNODRSA-N
XLogP2.83
TPSA185.23 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500717.30
LogP ≤ 52.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 5-chloro-1-[[(2R,3R,4S,5S,6R)-3,5,6-trihydroxy-4-octoxyoxan-2-yl]methyl]-3-[[(2S,3S,4R,5R,6S)-3,5,6-trihydroxy-4-octoxyoxan-2-yl]methyl]benzimidazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[[(2R,3R,4S,5S,6R)-3,5,6-trihydroxy-4-octoxyoxan-2-yl]methyl]-3-[[(2S,3S,4R,5R,6S)-3,5,6-trihydroxy-4-octoxyoxan-2-yl]methyl]benzimidazol-2-one?
The IUPAC name of 5-chloro-1-[[(2R,3R,4S,5S,6R)-3,5,6-trihydroxy-4-octoxyoxan-2-yl]methyl]-3-[[(2S,3S,4R,5R,6S)-3,5,6-trihydroxy-4-octoxyoxan-2-yl]methyl]benzimidazol-2-one (CID 124865507) is 5-chloro-1-[[(2R,3R,4S,5S,6R)-3,5,6-trihydroxy-4-octoxyoxan-2-yl]methyl]-3-[[(2S,3S,4R,5R,6S)-3,5,6-trihydroxy-4-octoxyoxan-2-yl]methyl]benzimidazol-2-one.
What is the SMILES notation for 5-chloro-1-[[(2R,3R,4S,5S,6R)-3,5,6-trihydroxy-4-octoxyoxan-2-yl]methyl]-3-[[(2S,3S,4R,5R,6S)-3,5,6-trihydroxy-4-octoxyoxan-2-yl]methyl]benzimidazol-2-one?
The canonical SMILES for 5-chloro-1-[[(2R,3R,4S,5S,6R)-3,5,6-trihydroxy-4-octoxyoxan-2-yl]methyl]-3-[[(2S,3S,4R,5R,6S)-3,5,6-trihydroxy-4-octoxyoxan-2-yl]methyl]benzimidazol-2-one is CCCCCCCCO[C@@H]1[C@@H](O)[C@H](Cn2c(=O)n(C[C@H]3O[C@@H](O)[C@@H](O)[C@@H](OCCCCCCCC)[C@@H]3O)c3ccc(Cl)cc32)O[C@H](O)[C@@H]1O.
What is the InChIKey of 5-chloro-1-[[(2R,3R,4S,5S,6R)-3,5,6-trihydroxy-4-octoxyoxan-2-yl]methyl]-3-[[(2S,3S,4R,5R,6S)-3,5,6-trihydroxy-4-octoxyoxan-2-yl]methyl]benzimidazol-2-one?
The InChIKey is TYZGHBBHKNSRMX-XTPDNODRSA-N. The full InChI is InChI=1S/C35H57ClN2O11/c1-3-5-7-9-11-13-17-46-31-27(39)25(48-33(43)29(31)41)20-37-23-16-15-22(36)19-24(23)38(35(37)45)21-26-28(40)32(30(42)34(44)49-26)47-18-14-12-10-8-6-4-2/h15-16,19,25-34,39-44H,3-14,17-18,20-21H2,1-2H3/t25-,26+,27-,28+,29+,30-,31+,32-,33-,34+/m1/s1.
What are the key properties of 5-chloro-1-[[(2R,3R,4S,5S,6R)-3,5,6-trihydroxy-4-octoxyoxan-2-yl]methyl]-3-[[(2S,3S,4R,5R,6S)-3,5,6-trihydroxy-4-octoxyoxan-2-yl]methyl]benzimidazol-2-one?
5-chloro-1-[[(2R,3R,4S,5S,6R)-3,5,6-trihydroxy-4-octoxyoxan-2-yl]methyl]-3-[[(2S,3S,4R,5R,6S)-3,5,6-trihydroxy-4-octoxyoxan-2-yl]methyl]benzimidazol-2-one has a molecular weight of 717.30 g/mol, XLogP of 2.83, 20 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[[(2R,3R,4S,5S,6R)-3,5,6-trihydroxy-4-octoxyoxan-2-yl]methyl]-3-[[(2S,3S,4R,5R,6S)-3,5,6-trihydroxy-4-octoxyoxan-2-yl]methyl]benzimidazol-2-one is sourced from PubChem (CID 124865507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).