(3S,5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-(4-methylphenyl)-1,10-dioxa-2-azaspiro[4.5]decane-6,7,8-triol

C15H21NO6 — CID 46937157

IUPAC(3S,5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-(4-methylphenyl)-1,10-dioxa-2-azaspiro[4.5]decane-6,7,8-triol
SMILESCc1ccc([C@@H]2C[C@]3(ON2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1
InChIInChI=1S/C15H21NO6/c1-8-2-4-9(5-3-8)10-6-15(22-16-10)14(20)13(19)12(18)11(7-17)21-15/h2-5,10-14,16-20H,6-7H2,1H3/t10-,11+,12+,13-,14+,15+/m0/s1
InChIKeyHRCKGDOSPBFICB-MZHQWRCYSA-N
MW311.33 g/mol
LogP-0.87
Rot. Bonds2

About (3S,5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-(4-methylphenyl)-1,10-dioxa-2-azaspiro[4.5]decane-6,7,8-triol

(3S,5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-(4-methylphenyl)-1,10-dioxa-2-azaspiro[4.5]decane-6,7,8-triol (PubChem CID 46937157) has the molecular formula C15H21NO6 and a molecular weight of 311.33 g/mol. Its IUPAC name is (3S,5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-(4-methylphenyl)-1,10-dioxa-2-azaspiro[4.5]decane-6,7,8-triol.

Molecular Properties

Compound Name(3S,5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-(4-methylphenyl)-1,10-dioxa-2-azaspiro[4.5]decane-6,7,8-triol
PubChem CID46937157
Molecular FormulaC15H21NO6
Molecular Weight311.33 g/mol
Exact Mass311.14
IUPAC Name(3S,5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-(4-methylphenyl)-1,10-dioxa-2-azaspiro[4.5]decane-6,7,8-triol
SMILESCc1ccc([C@@H]2C[C@]3(ON2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1
InChIInChI=1S/C15H21NO6/c1-8-2-4-9(5-3-8)10-6-15(22-16-10)14(20)13(19)12(18)11(7-17)21-15/h2-5,10-14,16-20H,6-7H2,1H3/t10-,11+,12+,13-,14+,15+/m0/s1
InChIKeyHRCKGDOSPBFICB-MZHQWRCYSA-N
XLogP-0.87
TPSA111.41 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 5-0.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (3S,5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-(4-methylphenyl)-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 (3S,5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-(4-methylphenyl)-1,10-dioxa-2-azaspiro[4.5]decane-6,7,8-triol?
The IUPAC name of (3S,5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-(4-methylphenyl)-1,10-dioxa-2-azaspiro[4.5]decane-6,7,8-triol (CID 46937157) is (3S,5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-(4-methylphenyl)-1,10-dioxa-2-azaspiro[4.5]decane-6,7,8-triol.
What is the SMILES notation for (3S,5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-(4-methylphenyl)-1,10-dioxa-2-azaspiro[4.5]decane-6,7,8-triol?
The canonical SMILES for (3S,5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-(4-methylphenyl)-1,10-dioxa-2-azaspiro[4.5]decane-6,7,8-triol is Cc1ccc([C@@H]2C[C@]3(ON2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1.
What is the InChIKey of (3S,5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-(4-methylphenyl)-1,10-dioxa-2-azaspiro[4.5]decane-6,7,8-triol?
The InChIKey is HRCKGDOSPBFICB-MZHQWRCYSA-N. The full InChI is InChI=1S/C15H21NO6/c1-8-2-4-9(5-3-8)10-6-15(22-16-10)14(20)13(19)12(18)11(7-17)21-15/h2-5,10-14,16-20H,6-7H2,1H3/t10-,11+,12+,13-,14+,15+/m0/s1.
What are the key properties of (3S,5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-(4-methylphenyl)-1,10-dioxa-2-azaspiro[4.5]decane-6,7,8-triol?
(3S,5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-(4-methylphenyl)-1,10-dioxa-2-azaspiro[4.5]decane-6,7,8-triol has a molecular weight of 311.33 g/mol, XLogP of -0.87, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-(4-methylphenyl)-1,10-dioxa-2-azaspiro[4.5]decane-6,7,8-triol is sourced from PubChem (CID 46937157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).