(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(2,5,6-trichloro-1-methylindol-3-yl)oxolane-3,4-diol

C14H14Cl3NO4 — CID 11537905

IUPAC(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(2,5,6-trichloro-1-methylindol-3-yl)oxolane-3,4-diol
SMILESCn1c(Cl)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C14H14Cl3NO4/c1-18-8-3-7(16)6(15)2-5(8)10(14(18)17)13-12(21)11(20)9(4-19)22-13/h2-3,9,11-13,19-21H,4H2,1H3/t9-,11-,12-,13+/m1/s1
InChIKeyVIMWRDWVXDJODP-JHEVNIALSA-N
MW366.63 g/mol
LogP2.29
Rot. Bonds2

About (2R,3S,4R,5S)-2-(hydroxymethyl)-5-(2,5,6-trichloro-1-methylindol-3-yl)oxolane-3,4-diol

(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(2,5,6-trichloro-1-methylindol-3-yl)oxolane-3,4-diol (PubChem CID 11537905) has the molecular formula C14H14Cl3NO4 and a molecular weight of 366.63 g/mol. Its IUPAC name is (2R,3S,4R,5S)-2-(hydroxymethyl)-5-(2,5,6-trichloro-1-methylindol-3-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(2,5,6-trichloro-1-methylindol-3-yl)oxolane-3,4-diol
PubChem CID11537905
Molecular FormulaC14H14Cl3NO4
Molecular Weight366.63 g/mol
Exact Mass365.00
IUPAC Name(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(2,5,6-trichloro-1-methylindol-3-yl)oxolane-3,4-diol
SMILESCn1c(Cl)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C14H14Cl3NO4/c1-18-8-3-7(16)6(15)2-5(8)10(14(18)17)13-12(21)11(20)9(4-19)22-13/h2-3,9,11-13,19-21H,4H2,1H3/t9-,11-,12-,13+/m1/s1
InChIKeyVIMWRDWVXDJODP-JHEVNIALSA-N
XLogP2.29
TPSA74.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.63
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2,5,6-trichloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]indole-3-carbonitrile
CID 5273005
2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-hydroxyindole-3-carboximidamide
CID 46877261
(2R,3S,4R)-2-(hydroxymethyl)-5-[2,5,6-trichloro-3-[(E)-(dimethylhydrazinylidene)methyl]indol-1-yl]oxolane-3,4-diol
CID 46877267
2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indole-3-carbonitrile
CID 46877274
methyl 2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indole-3-carboximidate
CID 46877331
(2R,3S,4R)-2-(hydroxymethyl)-5-[2,5,6-trichloro-3-[(E)-hydroxyiminomethyl]indol-1-yl]oxolane-3,4-diol
CID 46876750
2,5,6-trichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]indole-3-carbonitrile
CID 3012565
methyl 2,5,6-trichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]indole-3-carboximidate
CID 3012575
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2,5,6-trichloro-3-methyl-indol-1-yl)tetrahydrofuran-3,4-diol
CID 3012580
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2,3,5,6-tetrachloroindol-1-yl)tetrahydrofuran-3,4-diol
CID 3012581
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2,5,6-trichloro-3-iodo-indol-1-yl)tetrahydrofuran-3,4-diol
CID 3012582
5,6-dichloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-methoxy-indole-3-carbonitrile
CID 5273897

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-2-(hydroxymethyl)-5-(2,5,6-trichloro-1-methylindol-3-yl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5S)-2-(hydroxymethyl)-5-(2,5,6-trichloro-1-methylindol-3-yl)oxolane-3,4-diol (CID 11537905) is (2R,3S,4R,5S)-2-(hydroxymethyl)-5-(2,5,6-trichloro-1-methylindol-3-yl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5S)-2-(hydroxymethyl)-5-(2,5,6-trichloro-1-methylindol-3-yl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5S)-2-(hydroxymethyl)-5-(2,5,6-trichloro-1-methylindol-3-yl)oxolane-3,4-diol is Cn1c(Cl)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2cc(Cl)c(Cl)cc21.
What is the InChIKey of (2R,3S,4R,5S)-2-(hydroxymethyl)-5-(2,5,6-trichloro-1-methylindol-3-yl)oxolane-3,4-diol?
The InChIKey is VIMWRDWVXDJODP-JHEVNIALSA-N. The full InChI is InChI=1S/C14H14Cl3NO4/c1-18-8-3-7(16)6(15)2-5(8)10(14(18)17)13-12(21)11(20)9(4-19)22-13/h2-3,9,11-13,19-21H,4H2,1H3/t9-,11-,12-,13+/m1/s1.
What are the key properties of (2R,3S,4R,5S)-2-(hydroxymethyl)-5-(2,5,6-trichloro-1-methylindol-3-yl)oxolane-3,4-diol?
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(2,5,6-trichloro-1-methylindol-3-yl)oxolane-3,4-diol has a molecular weight of 366.63 g/mol, XLogP of 2.29, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S)-2-(hydroxymethyl)-5-(2,5,6-trichloro-1-methylindol-3-yl)oxolane-3,4-diol is sourced from PubChem (CID 11537905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).