(3R,3aR,6R,7aR)-6-(hydroxymethyl)-3-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one

C10H16O3 — CID 23254454

IUPAC(3R,3aR,6R,7aR)-6-(hydroxymethyl)-3-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
SMILESC[C@H]1C(=O)O[C@@H]2C[C@H](CO)CC[C@@H]21
InChIInChI=1S/C10H16O3/c1-6-8-3-2-7(5-11)4-9(8)13-10(6)12/h6-9,11H,2-5H2,1H3/t6-,7-,8-,9-/m1/s1
InChIKeyRORIBXRQBXEOLJ-FNCVBFRFSA-N
MW184.23 g/mol
LogP0.96
Rot. Bonds1

About (3R,3aR,6R,7aR)-6-(hydroxymethyl)-3-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one

(3R,3aR,6R,7aR)-6-(hydroxymethyl)-3-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one (PubChem CID 23254454) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is (3R,3aR,6R,7aR)-6-(hydroxymethyl)-3-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name(3R,3aR,6R,7aR)-6-(hydroxymethyl)-3-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
PubChem CID23254454
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name(3R,3aR,6R,7aR)-6-(hydroxymethyl)-3-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
SMILESC[C@H]1C(=O)O[C@@H]2C[C@H](CO)CC[C@@H]21
InChIInChI=1S/C10H16O3/c1-6-8-3-2-7(5-11)4-9(8)13-10(6)12/h6-9,11H,2-5H2,1H3/t6-,7-,8-,9-/m1/s1
InChIKeyRORIBXRQBXEOLJ-FNCVBFRFSA-N
XLogP0.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,7aR)-6-(hydroxymethyl)-3-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
The IUPAC name of (3R,3aR,6R,7aR)-6-(hydroxymethyl)-3-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one (CID 23254454) is (3R,3aR,6R,7aR)-6-(hydroxymethyl)-3-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one.
What is the SMILES notation for (3R,3aR,6R,7aR)-6-(hydroxymethyl)-3-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
The canonical SMILES for (3R,3aR,6R,7aR)-6-(hydroxymethyl)-3-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one is C[C@H]1C(=O)O[C@@H]2C[C@H](CO)CC[C@@H]21.
What is the InChIKey of (3R,3aR,6R,7aR)-6-(hydroxymethyl)-3-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
The InChIKey is RORIBXRQBXEOLJ-FNCVBFRFSA-N. The full InChI is InChI=1S/C10H16O3/c1-6-8-3-2-7(5-11)4-9(8)13-10(6)12/h6-9,11H,2-5H2,1H3/t6-,7-,8-,9-/m1/s1.
What are the key properties of (3R,3aR,6R,7aR)-6-(hydroxymethyl)-3-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
(3R,3aR,6R,7aR)-6-(hydroxymethyl)-3-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one has a molecular weight of 184.23 g/mol, XLogP of 0.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6R,7aR)-6-(hydroxymethyl)-3-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one is sourced from PubChem (CID 23254454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).