(3R,3aR,5S,6S,7aR)-6-hydroxy-3,6-dimethyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one

C16H26O9 — CID 10473802

IUPAC(3R,3aR,5S,6S,7aR)-6-hydroxy-3,6-dimethyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
SMILESC[C@H]1C(=O)O[C@@H]2C[C@](C)(O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]21
InChIInChI=1S/C16H26O9/c1-6-7-3-10(16(2,22)4-8(7)23-14(6)21)25-15-13(20)12(19)11(18)9(5-17)24-15/h6-13,15,17-20,22H,3-5H2,1-2H3/t6-,7-,8-,9-,10+,11-,12+,13-,15+,16+/m1/s1
InChIKeyNFKJRDOPUJOLIU-PZSKKFSQSA-N
MW362.38 g/mol
LogP-2.11
Rot. Bonds3

About (3R,3aR,5S,6S,7aR)-6-hydroxy-3,6-dimethyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one

(3R,3aR,5S,6S,7aR)-6-hydroxy-3,6-dimethyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one (PubChem CID 10473802) has the molecular formula C16H26O9 and a molecular weight of 362.38 g/mol. Its IUPAC name is (3R,3aR,5S,6S,7aR)-6-hydroxy-3,6-dimethyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one.

Molecular Properties

Compound Name(3R,3aR,5S,6S,7aR)-6-hydroxy-3,6-dimethyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
PubChem CID10473802
Molecular FormulaC16H26O9
Molecular Weight362.38 g/mol
Exact Mass362.16
IUPAC Name(3R,3aR,5S,6S,7aR)-6-hydroxy-3,6-dimethyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
SMILESC[C@H]1C(=O)O[C@@H]2C[C@](C)(O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]21
InChIInChI=1S/C16H26O9/c1-6-7-3-10(16(2,22)4-8(7)23-14(6)21)25-15-13(20)12(19)11(18)9(5-17)24-15/h6-13,15,17-20,22H,3-5H2,1-2H3/t6-,7-,8-,9-,10+,11-,12+,13-,15+,16+/m1/s1
InChIKeyNFKJRDOPUJOLIU-PZSKKFSQSA-N
XLogP-2.11
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 5-2.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (3R,3aR,5S,6S,7aR)-6-hydroxy-3,6-dimethyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,5S,6S,7aR)-6-hydroxy-3,6-dimethyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one?
The IUPAC name of (3R,3aR,5S,6S,7aR)-6-hydroxy-3,6-dimethyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one (CID 10473802) is (3R,3aR,5S,6S,7aR)-6-hydroxy-3,6-dimethyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one.
What is the SMILES notation for (3R,3aR,5S,6S,7aR)-6-hydroxy-3,6-dimethyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one?
The canonical SMILES for (3R,3aR,5S,6S,7aR)-6-hydroxy-3,6-dimethyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one is C[C@H]1C(=O)O[C@@H]2C[C@](C)(O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]21.
What is the InChIKey of (3R,3aR,5S,6S,7aR)-6-hydroxy-3,6-dimethyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one?
The InChIKey is NFKJRDOPUJOLIU-PZSKKFSQSA-N. The full InChI is InChI=1S/C16H26O9/c1-6-7-3-10(16(2,22)4-8(7)23-14(6)21)25-15-13(20)12(19)11(18)9(5-17)24-15/h6-13,15,17-20,22H,3-5H2,1-2H3/t6-,7-,8-,9-,10+,11-,12+,13-,15+,16+/m1/s1.
What are the key properties of (3R,3aR,5S,6S,7aR)-6-hydroxy-3,6-dimethyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one?
(3R,3aR,5S,6S,7aR)-6-hydroxy-3,6-dimethyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one has a molecular weight of 362.38 g/mol, XLogP of -2.11, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,5S,6S,7aR)-6-hydroxy-3,6-dimethyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one is sourced from PubChem (CID 10473802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).