(3S,3aR,6S,7aR)-6-hydroxy-3-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione

C10H14O5 — CID 162624001

IUPAC(3S,3aR,6S,7aR)-6-hydroxy-3-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione
SMILESC[C@]1(O)C[C@H]2OC(=O)[C@H](CO)[C@H]2CC1=O
InChIInChI=1S/C10H14O5/c1-10(14)3-7-5(2-8(10)12)6(4-11)9(13)15-7/h5-7,11,14H,2-4H2,1H3/t5-,6-,7-,10+/m1/s1
InChIKeyGXWWGYSWKSZETO-IBNKKVAHSA-N
MW214.22 g/mol
LogP-0.75
Rot. Bonds1

About (3S,3aR,6S,7aR)-6-hydroxy-3-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione

(3S,3aR,6S,7aR)-6-hydroxy-3-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione (PubChem CID 162624001) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is (3S,3aR,6S,7aR)-6-hydroxy-3-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione.

Molecular Properties

Compound Name(3S,3aR,6S,7aR)-6-hydroxy-3-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione
PubChem CID162624001
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name(3S,3aR,6S,7aR)-6-hydroxy-3-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione
SMILESC[C@]1(O)C[C@H]2OC(=O)[C@H](CO)[C@H]2CC1=O
InChIInChI=1S/C10H14O5/c1-10(14)3-7-5(2-8(10)12)6(4-11)9(13)15-7/h5-7,11,14H,2-4H2,1H3/t5-,6-,7-,10+/m1/s1
InChIKeyGXWWGYSWKSZETO-IBNKKVAHSA-N
XLogP-0.75
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6S,7aR)-6-hydroxy-3-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione?
The IUPAC name of (3S,3aR,6S,7aR)-6-hydroxy-3-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione (CID 162624001) is (3S,3aR,6S,7aR)-6-hydroxy-3-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione.
What is the SMILES notation for (3S,3aR,6S,7aR)-6-hydroxy-3-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione?
The canonical SMILES for (3S,3aR,6S,7aR)-6-hydroxy-3-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione is C[C@]1(O)C[C@H]2OC(=O)[C@H](CO)[C@H]2CC1=O.
What is the InChIKey of (3S,3aR,6S,7aR)-6-hydroxy-3-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione?
The InChIKey is GXWWGYSWKSZETO-IBNKKVAHSA-N. The full InChI is InChI=1S/C10H14O5/c1-10(14)3-7-5(2-8(10)12)6(4-11)9(13)15-7/h5-7,11,14H,2-4H2,1H3/t5-,6-,7-,10+/m1/s1.
What are the key properties of (3S,3aR,6S,7aR)-6-hydroxy-3-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione?
(3S,3aR,6S,7aR)-6-hydroxy-3-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione has a molecular weight of 214.22 g/mol, XLogP of -0.75, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6S,7aR)-6-hydroxy-3-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione is sourced from PubChem (CID 162624001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).