(2S,3R,4S,5R,6S)-6-[bromo(hydroxy)methyl]-3-naphthalen-1-yloxane-2,3,4,5-tetrol

C16H17BrO6 — CID 57280442

IUPAC(2S,3R,4S,5R,6S)-6-[bromo(hydroxy)methyl]-3-naphthalen-1-yloxane-2,3,4,5-tetrol
SMILESOC(Br)[C@H]1O[C@H](O)[C@@](O)(c2cccc3ccccc23)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H17BrO6/c17-14(20)12-11(18)13(19)16(22,15(21)23-12)10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11-15,18-22H/t11-,12-,13-,14?,15-,16+/m0/s1
InChIKeyWBSOGRHNXDUQOT-KTPWATCSSA-N
MW385.21 g/mol
LogP0.18
Rot. Bonds2

About (2S,3R,4S,5R,6S)-6-[bromo(hydroxy)methyl]-3-naphthalen-1-yloxane-2,3,4,5-tetrol

(2S,3R,4S,5R,6S)-6-[bromo(hydroxy)methyl]-3-naphthalen-1-yloxane-2,3,4,5-tetrol (PubChem CID 57280442) has the molecular formula C16H17BrO6 and a molecular weight of 385.21 g/mol. Its IUPAC name is (2S,3R,4S,5R,6S)-6-[bromo(hydroxy)methyl]-3-naphthalen-1-yloxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(2S,3R,4S,5R,6S)-6-[bromo(hydroxy)methyl]-3-naphthalen-1-yloxane-2,3,4,5-tetrol
PubChem CID57280442
Molecular FormulaC16H17BrO6
Molecular Weight385.21 g/mol
Exact Mass384.02
IUPAC Name(2S,3R,4S,5R,6S)-6-[bromo(hydroxy)methyl]-3-naphthalen-1-yloxane-2,3,4,5-tetrol
SMILESOC(Br)[C@H]1O[C@H](O)[C@@](O)(c2cccc3ccccc23)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H17BrO6/c17-14(20)12-11(18)13(19)16(22,15(21)23-12)10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11-15,18-22H/t11-,12-,13-,14?,15-,16+/m0/s1
InChIKeyWBSOGRHNXDUQOT-KTPWATCSSA-N
XLogP0.18
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.21
LogP ≤ 50.18
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

2-Naphthalen-1-yl-6-phenyl-hexahydro-pyrano[3,2-d][1,3]dioxine-7,8-diol
CID 15956738
1-Naphthalen-1-yl-4-(1,2,5-trioxaspiro[5.5]undecan-3-yl)pent-4-en-1-ol
CID 44343285
1-Naphthalen-1-yl-4-(6,7,10-trioxaspiro[4.5]decan-8-yl)pent-4-en-1-ol
CID 44343287
(2R,3R,4S,5R)-2-(naphthalen-2-ylmethoxy)oxane-3,4,5-triol
CID 73350461
Naphthyl xyloside
CID 21126107
(2S,3R,4S,5S,6S)-6-[bromo(hydroxy)methyl]-3-naphthalen-1-yloxane-2,3,4,5-tetrol
CID 57001505
(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-naphthalen-1-yloxane-2,3,4,5-tetrol
CID 67011644
(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2-naphthalen-1-yl-5-(2,2,2-trifluoroethoxy)oxane-2,3,4,5-tetrol
CID 57163765
(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-2-naphthalen-1-yl-5-(1,1,2-trifluoroethylperoxy)oxane-2,3,4-triol
CID 88088193
(2S,3R,4S,5R)-3-(6-hydroxynaphthalen-1-yl)oxane-2,3,4,5-tetrol
CID 90941091
(2R,3R,4R,5R)-2-(hydroxymethyl)-6-naphthalen-2-yloxane-3,4,5-triol
CID 91045742
(2S,3R,4S,5R)-3-naphthalen-1-yloxane-2,3,4,5-tetrol
CID 91435233

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6S)-6-[bromo(hydroxy)methyl]-3-naphthalen-1-yloxane-2,3,4,5-tetrol?
The IUPAC name of (2S,3R,4S,5R,6S)-6-[bromo(hydroxy)methyl]-3-naphthalen-1-yloxane-2,3,4,5-tetrol (CID 57280442) is (2S,3R,4S,5R,6S)-6-[bromo(hydroxy)methyl]-3-naphthalen-1-yloxane-2,3,4,5-tetrol.
What is the SMILES notation for (2S,3R,4S,5R,6S)-6-[bromo(hydroxy)methyl]-3-naphthalen-1-yloxane-2,3,4,5-tetrol?
The canonical SMILES for (2S,3R,4S,5R,6S)-6-[bromo(hydroxy)methyl]-3-naphthalen-1-yloxane-2,3,4,5-tetrol is OC(Br)[C@H]1O[C@H](O)[C@@](O)(c2cccc3ccccc23)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5R,6S)-6-[bromo(hydroxy)methyl]-3-naphthalen-1-yloxane-2,3,4,5-tetrol?
The InChIKey is WBSOGRHNXDUQOT-KTPWATCSSA-N. The full InChI is InChI=1S/C16H17BrO6/c17-14(20)12-11(18)13(19)16(22,15(21)23-12)10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11-15,18-22H/t11-,12-,13-,14?,15-,16+/m0/s1.
What are the key properties of (2S,3R,4S,5R,6S)-6-[bromo(hydroxy)methyl]-3-naphthalen-1-yloxane-2,3,4,5-tetrol?
(2S,3R,4S,5R,6S)-6-[bromo(hydroxy)methyl]-3-naphthalen-1-yloxane-2,3,4,5-tetrol has a molecular weight of 385.21 g/mol, XLogP of 0.18, 2 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-[bromo(hydroxy)methyl]-3-naphthalen-1-yloxane-2,3,4,5-tetrol is sourced from PubChem (CID 57280442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).