(3R,3aS,5R,6S,7R,7aS)-3,6,7-trihydroxy-5-methyl-3-phenyl-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyran-2-one

C14H16O6 — CID 11737567

IUPAC(3R,3aS,5R,6S,7R,7aS)-3,6,7-trihydroxy-5-methyl-3-phenyl-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyran-2-one
SMILESC[C@H]1O[C@H]2[C@@H](OC(=O)[C@@]2(O)c2ccccc2)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H16O6/c1-7-9(15)10(16)11-12(19-7)14(18,13(17)20-11)8-5-3-2-4-6-8/h2-7,9-12,15-16,18H,1H3/t7-,9-,10-,11+,12+,14-/m1/s1
InChIKeyWNCNBZCZLGQFPC-IULQHKIBSA-N
MW280.28 g/mol
LogP-0.69
Rot. Bonds1

About (3R,3aS,5R,6S,7R,7aS)-3,6,7-trihydroxy-5-methyl-3-phenyl-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyran-2-one

(3R,3aS,5R,6S,7R,7aS)-3,6,7-trihydroxy-5-methyl-3-phenyl-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyran-2-one (PubChem CID 11737567) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is (3R,3aS,5R,6S,7R,7aS)-3,6,7-trihydroxy-5-methyl-3-phenyl-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyran-2-one.

Molecular Properties

Compound Name(3R,3aS,5R,6S,7R,7aS)-3,6,7-trihydroxy-5-methyl-3-phenyl-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyran-2-one
PubChem CID11737567
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Name(3R,3aS,5R,6S,7R,7aS)-3,6,7-trihydroxy-5-methyl-3-phenyl-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyran-2-one
SMILESC[C@H]1O[C@H]2[C@@H](OC(=O)[C@@]2(O)c2ccccc2)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H16O6/c1-7-9(15)10(16)11-12(19-7)14(18,13(17)20-11)8-5-3-2-4-6-8/h2-7,9-12,15-16,18H,1H3/t7-,9-,10-,11+,12+,14-/m1/s1
InChIKeyWNCNBZCZLGQFPC-IULQHKIBSA-N
XLogP-0.69
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 5-0.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R,3aS,5R,6S,7R,7aS)-3,6,7-trihydroxy-5-methyl-3-phenyl-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyran-2-one with MolForge

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Launch Full Analysis

Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,5R,6S,7R,7aS)-3,6,7-trihydroxy-5-methyl-3-phenyl-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyran-2-one?
The IUPAC name of (3R,3aS,5R,6S,7R,7aS)-3,6,7-trihydroxy-5-methyl-3-phenyl-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyran-2-one (CID 11737567) is (3R,3aS,5R,6S,7R,7aS)-3,6,7-trihydroxy-5-methyl-3-phenyl-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyran-2-one.
What is the SMILES notation for (3R,3aS,5R,6S,7R,7aS)-3,6,7-trihydroxy-5-methyl-3-phenyl-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyran-2-one?
The canonical SMILES for (3R,3aS,5R,6S,7R,7aS)-3,6,7-trihydroxy-5-methyl-3-phenyl-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyran-2-one is C[C@H]1O[C@H]2[C@@H](OC(=O)[C@@]2(O)c2ccccc2)[C@H](O)[C@@H]1O.
What is the InChIKey of (3R,3aS,5R,6S,7R,7aS)-3,6,7-trihydroxy-5-methyl-3-phenyl-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyran-2-one?
The InChIKey is WNCNBZCZLGQFPC-IULQHKIBSA-N. The full InChI is InChI=1S/C14H16O6/c1-7-9(15)10(16)11-12(19-7)14(18,13(17)20-11)8-5-3-2-4-6-8/h2-7,9-12,15-16,18H,1H3/t7-,9-,10-,11+,12+,14-/m1/s1.
What are the key properties of (3R,3aS,5R,6S,7R,7aS)-3,6,7-trihydroxy-5-methyl-3-phenyl-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyran-2-one?
(3R,3aS,5R,6S,7R,7aS)-3,6,7-trihydroxy-5-methyl-3-phenyl-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyran-2-one has a molecular weight of 280.28 g/mol, XLogP of -0.69, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,5R,6S,7R,7aS)-3,6,7-trihydroxy-5-methyl-3-phenyl-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyran-2-one is sourced from PubChem (CID 11737567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).