(3S,3aS,6S,7aS)-6-hydroxy-3,6-dimethyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione

C10H14O4 — CID 101101020

IUPAC(3S,3aS,6S,7aS)-6-hydroxy-3,6-dimethyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione
SMILESC[C@@H]1C(=O)O[C@H]2C[C@](C)(O)C(=O)C[C@H]21
InChIInChI=1S/C10H14O4/c1-5-6-3-8(11)10(2,13)4-7(6)14-9(5)12/h5-7,13H,3-4H2,1-2H3/t5-,6-,7-,10-/m0/s1
InChIKeyNODZICYHUGDVAM-QFNGTQGLSA-N
MW198.22 g/mol
LogP0.28
Rot. Bonds

About (3S,3aS,6S,7aS)-6-hydroxy-3,6-dimethyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione

(3S,3aS,6S,7aS)-6-hydroxy-3,6-dimethyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione (PubChem CID 101101020) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (3S,3aS,6S,7aS)-6-hydroxy-3,6-dimethyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione.

Molecular Properties

Compound Name(3S,3aS,6S,7aS)-6-hydroxy-3,6-dimethyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione
PubChem CID101101020
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(3S,3aS,6S,7aS)-6-hydroxy-3,6-dimethyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione
SMILESC[C@@H]1C(=O)O[C@H]2C[C@](C)(O)C(=O)C[C@H]21
InChIInChI=1S/C10H14O4/c1-5-6-3-8(11)10(2,13)4-7(6)14-9(5)12/h5-7,13H,3-4H2,1-2H3/t5-,6-,7-,10-/m0/s1
InChIKeyNODZICYHUGDVAM-QFNGTQGLSA-N
XLogP0.28
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6S,7aS)-6-hydroxy-3,6-dimethyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione?
The IUPAC name of (3S,3aS,6S,7aS)-6-hydroxy-3,6-dimethyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione (CID 101101020) is (3S,3aS,6S,7aS)-6-hydroxy-3,6-dimethyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione.
What is the SMILES notation for (3S,3aS,6S,7aS)-6-hydroxy-3,6-dimethyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione?
The canonical SMILES for (3S,3aS,6S,7aS)-6-hydroxy-3,6-dimethyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione is C[C@@H]1C(=O)O[C@H]2C[C@](C)(O)C(=O)C[C@H]21.
What is the InChIKey of (3S,3aS,6S,7aS)-6-hydroxy-3,6-dimethyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione?
The InChIKey is NODZICYHUGDVAM-QFNGTQGLSA-N. The full InChI is InChI=1S/C10H14O4/c1-5-6-3-8(11)10(2,13)4-7(6)14-9(5)12/h5-7,13H,3-4H2,1-2H3/t5-,6-,7-,10-/m0/s1.
What are the key properties of (3S,3aS,6S,7aS)-6-hydroxy-3,6-dimethyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione?
(3S,3aS,6S,7aS)-6-hydroxy-3,6-dimethyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione has a molecular weight of 198.22 g/mol, XLogP of 0.28, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6S,7aS)-6-hydroxy-3,6-dimethyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione is sourced from PubChem (CID 101101020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).