(6R,7S,8S,9R)-9-(hydroxymethyl)-3-phenyl-1,10-dioxa-4-thia-2-azaspiro[4.5]dec-2-ene-6,7,8-triol

C13H15NO6S — CID 44517684

IUPAC(6R,7S,8S,9R)-9-(hydroxymethyl)-3-phenyl-1,10-dioxa-4-thia-2-azaspiro[4.5]dec-2-ene-6,7,8-triol
SMILESOC[C@H]1OC2(ON=C(c3ccccc3)S2)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H15NO6S/c15-6-8-9(16)10(17)11(18)13(19-8)20-14-12(21-13)7-4-2-1-3-5-7/h1-5,8-11,15-18H,6H2/t8-,9-,10+,11?,13?/m1/s1
InChIKeyBDDBEOZZUSMPQL-YLKBXCCFSA-N
MW313.33 g/mol
LogP-0.76
Rot. Bonds2

About (6R,7S,8S,9R)-9-(hydroxymethyl)-3-phenyl-1,10-dioxa-4-thia-2-azaspiro[4.5]dec-2-ene-6,7,8-triol

(6R,7S,8S,9R)-9-(hydroxymethyl)-3-phenyl-1,10-dioxa-4-thia-2-azaspiro[4.5]dec-2-ene-6,7,8-triol (PubChem CID 44517684) has the molecular formula C13H15NO6S and a molecular weight of 313.33 g/mol. Its IUPAC name is (6R,7S,8S,9R)-9-(hydroxymethyl)-3-phenyl-1,10-dioxa-4-thia-2-azaspiro[4.5]dec-2-ene-6,7,8-triol.

Molecular Properties

Compound Name(6R,7S,8S,9R)-9-(hydroxymethyl)-3-phenyl-1,10-dioxa-4-thia-2-azaspiro[4.5]dec-2-ene-6,7,8-triol
PubChem CID44517684
Molecular FormulaC13H15NO6S
Molecular Weight313.33 g/mol
Exact Mass313.06
IUPAC Name(6R,7S,8S,9R)-9-(hydroxymethyl)-3-phenyl-1,10-dioxa-4-thia-2-azaspiro[4.5]dec-2-ene-6,7,8-triol
SMILESOC[C@H]1OC2(ON=C(c3ccccc3)S2)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H15NO6S/c15-6-8-9(16)10(17)11(18)13(19-8)20-14-12(21-13)7-4-2-1-3-5-7/h1-5,8-11,15-18H,6H2/t8-,9-,10+,11?,13?/m1/s1
InChIKeyBDDBEOZZUSMPQL-YLKBXCCFSA-N
XLogP-0.76
TPSA111.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 5-0.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (6R,7S,8S,9R)-9-(hydroxymethyl)-3-phenyl-1,10-dioxa-4-thia-2-azaspiro[4.5]dec-2-ene-6,7,8-triol with MolForge

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Related Compounds

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azulen-2-ylmethanol;(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
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CID 118064590
(2R,3R,4R,5S,6R)-2-benzyl-6-(hydroxymethyl)oxane-3,4,5-triol
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(5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-phenyl-1,10-dioxa-2-azaspiro[4.5]decane-6,7,8-triol
CID 24864076
(2S,3R,4R,5S,6R)-3-amino-2-benzyl-6-(hydroxymethyl)oxane-2,4,5-triol
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(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;naphthalene
CID 68554455
(3S,3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
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Frequently Asked Questions

What is the IUPAC name of (6R,7S,8S,9R)-9-(hydroxymethyl)-3-phenyl-1,10-dioxa-4-thia-2-azaspiro[4.5]dec-2-ene-6,7,8-triol?
The IUPAC name of (6R,7S,8S,9R)-9-(hydroxymethyl)-3-phenyl-1,10-dioxa-4-thia-2-azaspiro[4.5]dec-2-ene-6,7,8-triol (CID 44517684) is (6R,7S,8S,9R)-9-(hydroxymethyl)-3-phenyl-1,10-dioxa-4-thia-2-azaspiro[4.5]dec-2-ene-6,7,8-triol.
What is the SMILES notation for (6R,7S,8S,9R)-9-(hydroxymethyl)-3-phenyl-1,10-dioxa-4-thia-2-azaspiro[4.5]dec-2-ene-6,7,8-triol?
The canonical SMILES for (6R,7S,8S,9R)-9-(hydroxymethyl)-3-phenyl-1,10-dioxa-4-thia-2-azaspiro[4.5]dec-2-ene-6,7,8-triol is OC[C@H]1OC2(ON=C(c3ccccc3)S2)C(O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (6R,7S,8S,9R)-9-(hydroxymethyl)-3-phenyl-1,10-dioxa-4-thia-2-azaspiro[4.5]dec-2-ene-6,7,8-triol?
The InChIKey is BDDBEOZZUSMPQL-YLKBXCCFSA-N. The full InChI is InChI=1S/C13H15NO6S/c15-6-8-9(16)10(17)11(18)13(19-8)20-14-12(21-13)7-4-2-1-3-5-7/h1-5,8-11,15-18H,6H2/t8-,9-,10+,11?,13?/m1/s1.
What are the key properties of (6R,7S,8S,9R)-9-(hydroxymethyl)-3-phenyl-1,10-dioxa-4-thia-2-azaspiro[4.5]dec-2-ene-6,7,8-triol?
(6R,7S,8S,9R)-9-(hydroxymethyl)-3-phenyl-1,10-dioxa-4-thia-2-azaspiro[4.5]dec-2-ene-6,7,8-triol has a molecular weight of 313.33 g/mol, XLogP of -0.76, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S,8S,9R)-9-(hydroxymethyl)-3-phenyl-1,10-dioxa-4-thia-2-azaspiro[4.5]dec-2-ene-6,7,8-triol is sourced from PubChem (CID 44517684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).