(2S,3R,4S,5R,6S)-6-[chloro(hydroxy)methyl]-2-(1H-indol-3-yl)-2-phenoxyoxane-3,4,5-triol

C20H20ClNO6 — CID 66644513

IUPAC(2S,3R,4S,5R,6S)-6-[chloro(hydroxy)methyl]-2-(1H-indol-3-yl)-2-phenoxyoxane-3,4,5-triol
SMILESOC(Cl)[C@H]1O[C@](Oc2ccccc2)(c2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H20ClNO6/c21-19(26)17-15(23)16(24)18(25)20(28-17,27-11-6-2-1-3-7-11)13-10-22-14-9-5-4-8-12(13)14/h1-10,15-19,22-26H/t15-,16+,17+,18-,19?,20-/m1/s1
InChIKeyPLAOFJOLHFVALL-ZGXIQGQBSA-N
MW405.83 g/mol
LogP1.44
Rot. Bonds4

About (2S,3R,4S,5R,6S)-6-[chloro(hydroxy)methyl]-2-(1H-indol-3-yl)-2-phenoxyoxane-3,4,5-triol

(2S,3R,4S,5R,6S)-6-[chloro(hydroxy)methyl]-2-(1H-indol-3-yl)-2-phenoxyoxane-3,4,5-triol (PubChem CID 66644513) has the molecular formula C20H20ClNO6 and a molecular weight of 405.83 g/mol. Its IUPAC name is (2S,3R,4S,5R,6S)-6-[chloro(hydroxy)methyl]-2-(1H-indol-3-yl)-2-phenoxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R,6S)-6-[chloro(hydroxy)methyl]-2-(1H-indol-3-yl)-2-phenoxyoxane-3,4,5-triol
PubChem CID66644513
Molecular FormulaC20H20ClNO6
Molecular Weight405.83 g/mol
Exact Mass405.10
IUPAC Name(2S,3R,4S,5R,6S)-6-[chloro(hydroxy)methyl]-2-(1H-indol-3-yl)-2-phenoxyoxane-3,4,5-triol
SMILESOC(Cl)[C@H]1O[C@](Oc2ccccc2)(c2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H20ClNO6/c21-19(26)17-15(23)16(24)18(25)20(28-17,27-11-6-2-1-3-7-11)13-10-22-14-9-5-4-8-12(13)14/h1-10,15-19,22-26H/t15-,16+,17+,18-,19?,20-/m1/s1
InChIKeyPLAOFJOLHFVALL-ZGXIQGQBSA-N
XLogP1.44
TPSA115.17 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.83
LogP ≤ 51.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6S)-6-[chloro(hydroxy)methyl]-2-(1H-indol-3-yl)-2-phenoxyoxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R,6S)-6-[chloro(hydroxy)methyl]-2-(1H-indol-3-yl)-2-phenoxyoxane-3,4,5-triol (CID 66644513) is (2S,3R,4S,5R,6S)-6-[chloro(hydroxy)methyl]-2-(1H-indol-3-yl)-2-phenoxyoxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R,6S)-6-[chloro(hydroxy)methyl]-2-(1H-indol-3-yl)-2-phenoxyoxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R,6S)-6-[chloro(hydroxy)methyl]-2-(1H-indol-3-yl)-2-phenoxyoxane-3,4,5-triol is OC(Cl)[C@H]1O[C@](Oc2ccccc2)(c2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5R,6S)-6-[chloro(hydroxy)methyl]-2-(1H-indol-3-yl)-2-phenoxyoxane-3,4,5-triol?
The InChIKey is PLAOFJOLHFVALL-ZGXIQGQBSA-N. The full InChI is InChI=1S/C20H20ClNO6/c21-19(26)17-15(23)16(24)18(25)20(28-17,27-11-6-2-1-3-7-11)13-10-22-14-9-5-4-8-12(13)14/h1-10,15-19,22-26H/t15-,16+,17+,18-,19?,20-/m1/s1.
What are the key properties of (2S,3R,4S,5R,6S)-6-[chloro(hydroxy)methyl]-2-(1H-indol-3-yl)-2-phenoxyoxane-3,4,5-triol?
(2S,3R,4S,5R,6S)-6-[chloro(hydroxy)methyl]-2-(1H-indol-3-yl)-2-phenoxyoxane-3,4,5-triol has a molecular weight of 405.83 g/mol, XLogP of 1.44, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6S)-6-[chloro(hydroxy)methyl]-2-(1H-indol-3-yl)-2-phenoxyoxane-3,4,5-triol is sourced from PubChem (CID 66644513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).