(3'R,4R,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-methylspiro[1,3-benzodioxine-4,2'-oxane]-3',4',5'-triol

C14H18O7 — CID 129274451

IUPAC(3'R,4R,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-methylspiro[1,3-benzodioxine-4,2'-oxane]-3',4',5'-triol
SMILESCc1ccc2c(c1)[C@]1(OCO2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H18O7/c1-7-2-3-9-8(4-7)14(20-6-19-9)13(18)12(17)11(16)10(5-15)21-14/h2-4,10-13,15-18H,5-6H2,1H3/t10-,11-,12+,13-,14+/m1/s1
InChIKeyVASPUDQTGGJJOF-RGDJUOJXSA-N
MW298.29 g/mol
LogP-1.01
Rot. Bonds1

About (3'R,4R,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-methylspiro[1,3-benzodioxine-4,2'-oxane]-3',4',5'-triol

(3'R,4R,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-methylspiro[1,3-benzodioxine-4,2'-oxane]-3',4',5'-triol (PubChem CID 129274451) has the molecular formula C14H18O7 and a molecular weight of 298.29 g/mol. Its IUPAC name is (3'R,4R,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-methylspiro[1,3-benzodioxine-4,2'-oxane]-3',4',5'-triol.

Molecular Properties

Compound Name(3'R,4R,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-methylspiro[1,3-benzodioxine-4,2'-oxane]-3',4',5'-triol
PubChem CID129274451
Molecular FormulaC14H18O7
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC Name(3'R,4R,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-methylspiro[1,3-benzodioxine-4,2'-oxane]-3',4',5'-triol
SMILESCc1ccc2c(c1)[C@]1(OCO2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H18O7/c1-7-2-3-9-8(4-7)14(20-6-19-9)13(18)12(17)11(16)10(5-15)21-14/h2-4,10-13,15-18H,5-6H2,1H3/t10-,11-,12+,13-,14+/m1/s1
InChIKeyVASPUDQTGGJJOF-RGDJUOJXSA-N
XLogP-1.01
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 5-1.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3'R,4R,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-methylspiro[1,3-benzodioxine-4,2'-oxane]-3',4',5'-triol?
The IUPAC name of (3'R,4R,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-methylspiro[1,3-benzodioxine-4,2'-oxane]-3',4',5'-triol (CID 129274451) is (3'R,4R,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-methylspiro[1,3-benzodioxine-4,2'-oxane]-3',4',5'-triol.
What is the SMILES notation for (3'R,4R,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-methylspiro[1,3-benzodioxine-4,2'-oxane]-3',4',5'-triol?
The canonical SMILES for (3'R,4R,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-methylspiro[1,3-benzodioxine-4,2'-oxane]-3',4',5'-triol is Cc1ccc2c(c1)[C@]1(OCO2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (3'R,4R,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-methylspiro[1,3-benzodioxine-4,2'-oxane]-3',4',5'-triol?
The InChIKey is VASPUDQTGGJJOF-RGDJUOJXSA-N. The full InChI is InChI=1S/C14H18O7/c1-7-2-3-9-8(4-7)14(20-6-19-9)13(18)12(17)11(16)10(5-15)21-14/h2-4,10-13,15-18H,5-6H2,1H3/t10-,11-,12+,13-,14+/m1/s1.
What are the key properties of (3'R,4R,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-methylspiro[1,3-benzodioxine-4,2'-oxane]-3',4',5'-triol?
(3'R,4R,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-methylspiro[1,3-benzodioxine-4,2'-oxane]-3',4',5'-triol has a molecular weight of 298.29 g/mol, XLogP of -1.01, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3'R,4R,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-methylspiro[1,3-benzodioxine-4,2'-oxane]-3',4',5'-triol is sourced from PubChem (CID 129274451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).