[(3R,3'S,6R,6'S,7R)-4,6,7-trihydroxy-6',7-dimethyl-8-oxospiro[1,4,5,6-tetrahydroisochromene-3,2'-oxane]-3'-yl] acetate

C17H24O8 — CID 139588084

IUPAC[(3R,3'S,6R,6'S,7R)-4,6,7-trihydroxy-6',7-dimethyl-8-oxospiro[1,4,5,6-tetrahydroisochromene-3,2'-oxane]-3'-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@H](C)O[C@@]12OCC1=C(C[C@@H](O)[C@@](C)(O)C1=O)C2O
InChIInChI=1S/C17H24O8/c1-8-4-5-13(24-9(2)18)17(25-8)15(21)10-6-12(19)16(3,22)14(20)11(10)7-23-17/h8,12-13,15,19,21-22H,4-7H2,1-3H3/t8-,12+,13-,15?,16+,17-/m0/s1
InChIKeyULIAZBXBSMSWPV-PKFCVDLISA-N
MW356.37 g/mol
LogP-0.41
Rot. Bonds1

About [(3R,3'S,6R,6'S,7R)-4,6,7-trihydroxy-6',7-dimethyl-8-oxospiro[1,4,5,6-tetrahydroisochromene-3,2'-oxane]-3'-yl] acetate

[(3R,3'S,6R,6'S,7R)-4,6,7-trihydroxy-6',7-dimethyl-8-oxospiro[1,4,5,6-tetrahydroisochromene-3,2'-oxane]-3'-yl] acetate (PubChem CID 139588084) has the molecular formula C17H24O8 and a molecular weight of 356.37 g/mol. Its IUPAC name is [(3R,3'S,6R,6'S,7R)-4,6,7-trihydroxy-6',7-dimethyl-8-oxospiro[1,4,5,6-tetrahydroisochromene-3,2'-oxane]-3'-yl] acetate.

Molecular Properties

Compound Name[(3R,3'S,6R,6'S,7R)-4,6,7-trihydroxy-6',7-dimethyl-8-oxospiro[1,4,5,6-tetrahydroisochromene-3,2'-oxane]-3'-yl] acetate
PubChem CID139588084
Molecular FormulaC17H24O8
Molecular Weight356.37 g/mol
Exact Mass356.15
IUPAC Name[(3R,3'S,6R,6'S,7R)-4,6,7-trihydroxy-6',7-dimethyl-8-oxospiro[1,4,5,6-tetrahydroisochromene-3,2'-oxane]-3'-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@H](C)O[C@@]12OCC1=C(C[C@@H](O)[C@@](C)(O)C1=O)C2O
InChIInChI=1S/C17H24O8/c1-8-4-5-13(24-9(2)18)17(25-8)15(21)10-6-12(19)16(3,22)14(20)11(10)7-23-17/h8,12-13,15,19,21-22H,4-7H2,1-3H3/t8-,12+,13-,15?,16+,17-/m0/s1
InChIKeyULIAZBXBSMSWPV-PKFCVDLISA-N
XLogP-0.41
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(3R,3'S,6R,6'S,7R)-4,6,7-trihydroxy-6',7-dimethyl-8-oxospiro[1,4,5,6-tetrahydroisochromene-3,2'-oxane]-3'-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,3'S,6R,6'S,7R)-4,6,7-trihydroxy-6',7-dimethyl-8-oxospiro[1,4,5,6-tetrahydroisochromene-3,2'-oxane]-3'-yl] acetate?
The IUPAC name of [(3R,3'S,6R,6'S,7R)-4,6,7-trihydroxy-6',7-dimethyl-8-oxospiro[1,4,5,6-tetrahydroisochromene-3,2'-oxane]-3'-yl] acetate (CID 139588084) is [(3R,3'S,6R,6'S,7R)-4,6,7-trihydroxy-6',7-dimethyl-8-oxospiro[1,4,5,6-tetrahydroisochromene-3,2'-oxane]-3'-yl] acetate.
What is the SMILES notation for [(3R,3'S,6R,6'S,7R)-4,6,7-trihydroxy-6',7-dimethyl-8-oxospiro[1,4,5,6-tetrahydroisochromene-3,2'-oxane]-3'-yl] acetate?
The canonical SMILES for [(3R,3'S,6R,6'S,7R)-4,6,7-trihydroxy-6',7-dimethyl-8-oxospiro[1,4,5,6-tetrahydroisochromene-3,2'-oxane]-3'-yl] acetate is CC(=O)O[C@H]1CC[C@H](C)O[C@@]12OCC1=C(C[C@@H](O)[C@@](C)(O)C1=O)C2O.
What is the InChIKey of [(3R,3'S,6R,6'S,7R)-4,6,7-trihydroxy-6',7-dimethyl-8-oxospiro[1,4,5,6-tetrahydroisochromene-3,2'-oxane]-3'-yl] acetate?
The InChIKey is ULIAZBXBSMSWPV-PKFCVDLISA-N. The full InChI is InChI=1S/C17H24O8/c1-8-4-5-13(24-9(2)18)17(25-8)15(21)10-6-12(19)16(3,22)14(20)11(10)7-23-17/h8,12-13,15,19,21-22H,4-7H2,1-3H3/t8-,12+,13-,15?,16+,17-/m0/s1.
What are the key properties of [(3R,3'S,6R,6'S,7R)-4,6,7-trihydroxy-6',7-dimethyl-8-oxospiro[1,4,5,6-tetrahydroisochromene-3,2'-oxane]-3'-yl] acetate?
[(3R,3'S,6R,6'S,7R)-4,6,7-trihydroxy-6',7-dimethyl-8-oxospiro[1,4,5,6-tetrahydroisochromene-3,2'-oxane]-3'-yl] acetate has a molecular weight of 356.37 g/mol, XLogP of -0.41, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3'S,6R,6'S,7R)-4,6,7-trihydroxy-6',7-dimethyl-8-oxospiro[1,4,5,6-tetrahydroisochromene-3,2'-oxane]-3'-yl] acetate is sourced from PubChem (CID 139588084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).