(5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-naphthalen-2-yl-1,10-dioxa-2-azaspiro[4.5]decane-6,7,8-triol

C18H21NO6 — CID 24860522

IUPAC(5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-naphthalen-2-yl-1,10-dioxa-2-azaspiro[4.5]decane-6,7,8-triol
SMILESOC[C@H]1O[C@@]2(CC(c3ccc4ccccc4c3)NO2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H21NO6/c20-9-14-15(21)16(22)17(23)18(24-14)8-13(19-25-18)12-6-5-10-3-1-2-4-11(10)7-12/h1-7,13-17,19-23H,8-9H2/t13?,14-,15-,16+,17-,18-/m1/s1
InChIKeyZCJBDRSKHARECB-CWMPHREQSA-N
MW347.37 g/mol
LogP-0.02
Rot. Bonds2

About (5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-naphthalen-2-yl-1,10-dioxa-2-azaspiro[4.5]decane-6,7,8-triol

(5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-naphthalen-2-yl-1,10-dioxa-2-azaspiro[4.5]decane-6,7,8-triol (PubChem CID 24860522) has the molecular formula C18H21NO6 and a molecular weight of 347.37 g/mol. Its IUPAC name is (5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-naphthalen-2-yl-1,10-dioxa-2-azaspiro[4.5]decane-6,7,8-triol.

Molecular Properties

Compound Name(5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-naphthalen-2-yl-1,10-dioxa-2-azaspiro[4.5]decane-6,7,8-triol
PubChem CID24860522
Molecular FormulaC18H21NO6
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Name(5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-naphthalen-2-yl-1,10-dioxa-2-azaspiro[4.5]decane-6,7,8-triol
SMILESOC[C@H]1O[C@@]2(CC(c3ccc4ccccc4c3)NO2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H21NO6/c20-9-14-15(21)16(22)17(23)18(24-14)8-13(19-25-18)12-6-5-10-3-1-2-4-11(10)7-12/h1-7,13-17,19-23H,8-9H2/t13?,14-,15-,16+,17-,18-/m1/s1
InChIKeyZCJBDRSKHARECB-CWMPHREQSA-N
XLogP-0.02
TPSA111.41 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 5-0.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-naphthalen-2-yl-1,10-dioxa-2-azaspiro[4.5]decane-6,7,8-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-naphthalen-2-yl-1,10-dioxa-2-azaspiro[4.5]decane-6,7,8-triol?
The IUPAC name of (5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-naphthalen-2-yl-1,10-dioxa-2-azaspiro[4.5]decane-6,7,8-triol (CID 24860522) is (5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-naphthalen-2-yl-1,10-dioxa-2-azaspiro[4.5]decane-6,7,8-triol.
What is the SMILES notation for (5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-naphthalen-2-yl-1,10-dioxa-2-azaspiro[4.5]decane-6,7,8-triol?
The canonical SMILES for (5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-naphthalen-2-yl-1,10-dioxa-2-azaspiro[4.5]decane-6,7,8-triol is OC[C@H]1O[C@@]2(CC(c3ccc4ccccc4c3)NO2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-naphthalen-2-yl-1,10-dioxa-2-azaspiro[4.5]decane-6,7,8-triol?
The InChIKey is ZCJBDRSKHARECB-CWMPHREQSA-N. The full InChI is InChI=1S/C18H21NO6/c20-9-14-15(21)16(22)17(23)18(24-14)8-13(19-25-18)12-6-5-10-3-1-2-4-11(10)7-12/h1-7,13-17,19-23H,8-9H2/t13?,14-,15-,16+,17-,18-/m1/s1.
What are the key properties of (5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-naphthalen-2-yl-1,10-dioxa-2-azaspiro[4.5]decane-6,7,8-triol?
(5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-naphthalen-2-yl-1,10-dioxa-2-azaspiro[4.5]decane-6,7,8-triol has a molecular weight of 347.37 g/mol, XLogP of -0.02, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-naphthalen-2-yl-1,10-dioxa-2-azaspiro[4.5]decane-6,7,8-triol is sourced from PubChem (CID 24860522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).