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

C19H26O9 — CID 163113296

IUPAC[(3R,3'S,5R,6S,6'S,7R)-5-acetyloxy-6,7-dihydroxy-6',7-dimethyl-8-oxospiro[1,4,5,6-tetrahydroisochromene-3,2'-oxane]-3'-yl] acetate
SMILESCC(=O)O[C@@H]1C2=C(CO[C@]3(C2)O[C@@H](C)CC[C@@H]3OC(C)=O)C(=O)[C@](C)(O)[C@H]1O
InChIInChI=1S/C19H26O9/c1-9-5-6-14(26-10(2)20)19(28-9)7-12-13(8-25-19)16(22)18(4,24)17(23)15(12)27-11(3)21/h9,14-15,17,23-24H,5-8H2,1-4H3/t9-,14-,15+,17-,18-,19+/m0/s1
InChIKeyRWODYNSLPQJZMF-BVWCNZNNSA-N
MW398.41 g/mol
LogP0.16
Rot. Bonds2

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

[(3R,3'S,5R,6S,6'S,7R)-5-acetyloxy-6,7-dihydroxy-6',7-dimethyl-8-oxospiro[1,4,5,6-tetrahydroisochromene-3,2'-oxane]-3'-yl] acetate (PubChem CID 163113296) has the molecular formula C19H26O9 and a molecular weight of 398.41 g/mol. Its IUPAC name is [(3R,3'S,5R,6S,6'S,7R)-5-acetyloxy-6,7-dihydroxy-6',7-dimethyl-8-oxospiro[1,4,5,6-tetrahydroisochromene-3,2'-oxane]-3'-yl] acetate.

Molecular Properties

Compound Name[(3R,3'S,5R,6S,6'S,7R)-5-acetyloxy-6,7-dihydroxy-6',7-dimethyl-8-oxospiro[1,4,5,6-tetrahydroisochromene-3,2'-oxane]-3'-yl] acetate
PubChem CID163113296
Molecular FormulaC19H26O9
Molecular Weight398.41 g/mol
Exact Mass398.16
IUPAC Name[(3R,3'S,5R,6S,6'S,7R)-5-acetyloxy-6,7-dihydroxy-6',7-dimethyl-8-oxospiro[1,4,5,6-tetrahydroisochromene-3,2'-oxane]-3'-yl] acetate
SMILESCC(=O)O[C@@H]1C2=C(CO[C@]3(C2)O[C@@H](C)CC[C@@H]3OC(C)=O)C(=O)[C@](C)(O)[C@H]1O
InChIInChI=1S/C19H26O9/c1-9-5-6-14(26-10(2)20)19(28-9)7-12-13(8-25-19)16(22)18(4,24)17(23)15(12)27-11(3)21/h9,14-15,17,23-24H,5-8H2,1-4H3/t9-,14-,15+,17-,18-,19+/m0/s1
InChIKeyRWODYNSLPQJZMF-BVWCNZNNSA-N
XLogP0.16
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(3R,3'S,5R,6S,6'S,7R)-5-acetyloxy-6,7-dihydroxy-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,5R,6S,6'S,7R)-5-acetyloxy-6,7-dihydroxy-6',7-dimethyl-8-oxospiro[1,4,5,6-tetrahydroisochromene-3,2'-oxane]-3'-yl] acetate?
The IUPAC name of [(3R,3'S,5R,6S,6'S,7R)-5-acetyloxy-6,7-dihydroxy-6',7-dimethyl-8-oxospiro[1,4,5,6-tetrahydroisochromene-3,2'-oxane]-3'-yl] acetate (CID 163113296) is [(3R,3'S,5R,6S,6'S,7R)-5-acetyloxy-6,7-dihydroxy-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,5R,6S,6'S,7R)-5-acetyloxy-6,7-dihydroxy-6',7-dimethyl-8-oxospiro[1,4,5,6-tetrahydroisochromene-3,2'-oxane]-3'-yl] acetate?
The canonical SMILES for [(3R,3'S,5R,6S,6'S,7R)-5-acetyloxy-6,7-dihydroxy-6',7-dimethyl-8-oxospiro[1,4,5,6-tetrahydroisochromene-3,2'-oxane]-3'-yl] acetate is CC(=O)O[C@@H]1C2=C(CO[C@]3(C2)O[C@@H](C)CC[C@@H]3OC(C)=O)C(=O)[C@](C)(O)[C@H]1O.
What is the InChIKey of [(3R,3'S,5R,6S,6'S,7R)-5-acetyloxy-6,7-dihydroxy-6',7-dimethyl-8-oxospiro[1,4,5,6-tetrahydroisochromene-3,2'-oxane]-3'-yl] acetate?
The InChIKey is RWODYNSLPQJZMF-BVWCNZNNSA-N. The full InChI is InChI=1S/C19H26O9/c1-9-5-6-14(26-10(2)20)19(28-9)7-12-13(8-25-19)16(22)18(4,24)17(23)15(12)27-11(3)21/h9,14-15,17,23-24H,5-8H2,1-4H3/t9-,14-,15+,17-,18-,19+/m0/s1.
What are the key properties of [(3R,3'S,5R,6S,6'S,7R)-5-acetyloxy-6,7-dihydroxy-6',7-dimethyl-8-oxospiro[1,4,5,6-tetrahydroisochromene-3,2'-oxane]-3'-yl] acetate?
[(3R,3'S,5R,6S,6'S,7R)-5-acetyloxy-6,7-dihydroxy-6',7-dimethyl-8-oxospiro[1,4,5,6-tetrahydroisochromene-3,2'-oxane]-3'-yl] acetate has a molecular weight of 398.41 g/mol, XLogP of 0.16, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3'S,5R,6S,6'S,7R)-5-acetyloxy-6,7-dihydroxy-6',7-dimethyl-8-oxospiro[1,4,5,6-tetrahydroisochromene-3,2'-oxane]-3'-yl] acetate is sourced from PubChem (CID 163113296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).