(2S,3R,4R,5S,6R)-5-chloro-6-(hydroxymethyl)-2-naphthalen-1-yloxane-2,3,4,5-tetrol

C16H17ClO6 — CID 57171811

IUPAC(2S,3R,4R,5S,6R)-5-chloro-6-(hydroxymethyl)-2-naphthalen-1-yloxane-2,3,4,5-tetrol
SMILESOC[C@H]1O[C@@](O)(c2cccc3ccccc23)[C@H](O)[C@@H](O)[C@]1(O)Cl
InChIInChI=1S/C16H17ClO6/c17-15(21)12(8-18)23-16(22,14(20)13(15)19)11-7-3-5-9-4-1-2-6-10(9)11/h1-7,12-14,18-22H,8H2/t12-,13-,14-,15+,16+/m1/s1
InChIKeyHAEKIMBVAKEPNF-SUJAAXHWSA-N
MW340.76 g/mol
LogP0.03
Rot. Bonds2

About (2S,3R,4R,5S,6R)-5-chloro-6-(hydroxymethyl)-2-naphthalen-1-yloxane-2,3,4,5-tetrol

(2S,3R,4R,5S,6R)-5-chloro-6-(hydroxymethyl)-2-naphthalen-1-yloxane-2,3,4,5-tetrol (PubChem CID 57171811) has the molecular formula C16H17ClO6 and a molecular weight of 340.76 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-5-chloro-6-(hydroxymethyl)-2-naphthalen-1-yloxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-5-chloro-6-(hydroxymethyl)-2-naphthalen-1-yloxane-2,3,4,5-tetrol
PubChem CID57171811
Molecular FormulaC16H17ClO6
Molecular Weight340.76 g/mol
Exact Mass340.07
IUPAC Name(2S,3R,4R,5S,6R)-5-chloro-6-(hydroxymethyl)-2-naphthalen-1-yloxane-2,3,4,5-tetrol
SMILESOC[C@H]1O[C@@](O)(c2cccc3ccccc23)[C@H](O)[C@@H](O)[C@]1(O)Cl
InChIInChI=1S/C16H17ClO6/c17-15(21)12(8-18)23-16(22,14(20)13(15)19)11-7-3-5-9-4-1-2-6-10(9)11/h1-7,12-14,18-22H,8H2/t12-,13-,14-,15+,16+/m1/s1
InChIKeyHAEKIMBVAKEPNF-SUJAAXHWSA-N
XLogP0.03
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.76
LogP ≤ 50.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S,5S,6R)-6-(hydroxymethyl)-3-naphthalen-1-yloxane-2,3,4,5-tetrol
CID 154944068
(1R)-2-(hydroxymethyl)-1-naphthalen-1-ylcyclopropane-1-carbonitrile
CID 66781211
3-chloro-3-naphthalen-1-yloxetane
CID 116876568
3-naphthalen-1-yloxetan-3-ol
CID 116873048
12-naphthalen-1-ylhexacyclo[11.7.1.13,7.02,12.017,21.011,22]docosa-1(20),3,5,7(22),8,10,13,15,17(21),18-decaen-2-ol
CID 11166060
(2,2-dimethyl-1-naphthalen-1-ylcyclopropyl)methanol
CID 116842745
[(2S,3S,4R,5R,6R)-3,4,5,6-tetrahydroxy-2-(hydroxymethyl)-6-naphthalen-1-yloxan-2-yl] N-methylcarbamate
CID 21117511
trans-(1R,2R)-1-naphthalen-1-ylcyclohexane-1,2-diol
CID 102094905
3-bromo-3-naphthalen-1-yloxetane
CID 116876457
sodium;hydride;(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-2-naphthalen-1-yloxane-2-carboxylic acid
CID 174814579
dichlorotitanium;12-[(4R,5R)-5-(12-hydroxy-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-2-naphthalen-1-yl-2-phenyl-1,3-dioxolan-4-yl]pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-ol
CID 135082640
difluorotitanium;12-[(4R,5R)-5-(12-hydroxy-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-2-methyl-2-naphthalen-1-yl-1,3-dioxolan-4-yl]pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-ol
CID 135082629

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-5-chloro-6-(hydroxymethyl)-2-naphthalen-1-yloxane-2,3,4,5-tetrol?
The IUPAC name of (2S,3R,4R,5S,6R)-5-chloro-6-(hydroxymethyl)-2-naphthalen-1-yloxane-2,3,4,5-tetrol (CID 57171811) is (2S,3R,4R,5S,6R)-5-chloro-6-(hydroxymethyl)-2-naphthalen-1-yloxane-2,3,4,5-tetrol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-5-chloro-6-(hydroxymethyl)-2-naphthalen-1-yloxane-2,3,4,5-tetrol?
The canonical SMILES for (2S,3R,4R,5S,6R)-5-chloro-6-(hydroxymethyl)-2-naphthalen-1-yloxane-2,3,4,5-tetrol is OC[C@H]1O[C@@](O)(c2cccc3ccccc23)[C@H](O)[C@@H](O)[C@]1(O)Cl.
What is the InChIKey of (2S,3R,4R,5S,6R)-5-chloro-6-(hydroxymethyl)-2-naphthalen-1-yloxane-2,3,4,5-tetrol?
The InChIKey is HAEKIMBVAKEPNF-SUJAAXHWSA-N. The full InChI is InChI=1S/C16H17ClO6/c17-15(21)12(8-18)23-16(22,14(20)13(15)19)11-7-3-5-9-4-1-2-6-10(9)11/h1-7,12-14,18-22H,8H2/t12-,13-,14-,15+,16+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-5-chloro-6-(hydroxymethyl)-2-naphthalen-1-yloxane-2,3,4,5-tetrol?
(2S,3R,4R,5S,6R)-5-chloro-6-(hydroxymethyl)-2-naphthalen-1-yloxane-2,3,4,5-tetrol has a molecular weight of 340.76 g/mol, XLogP of 0.03, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-5-chloro-6-(hydroxymethyl)-2-naphthalen-1-yloxane-2,3,4,5-tetrol is sourced from PubChem (CID 57171811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).