(3R,3aS,4R,7aR)-3-hydroxy-3a,4-dimethyl-4-(3-oxobutyl)-3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one

C14H22O4 — CID 11391161

IUPAC(3R,3aS,4R,7aR)-3-hydroxy-3a,4-dimethyl-4-(3-oxobutyl)-3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one
SMILESCC(=O)CC[C@@]1(C)C(=O)CC[C@H]2CO[C@@H](O)[C@@]21C
InChIInChI=1S/C14H22O4/c1-9(15)6-7-13(2)11(16)5-4-10-8-18-12(17)14(10,13)3/h10,12,17H,4-8H2,1-3H3/t10-,12+,13-,14+/m0/s1
InChIKeyGGTBGKIBEFMBHJ-AHLTXXRQSA-N
MW254.33 g/mol
LogP1.70
Rot. Bonds3

About (3R,3aS,4R,7aR)-3-hydroxy-3a,4-dimethyl-4-(3-oxobutyl)-3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one

(3R,3aS,4R,7aR)-3-hydroxy-3a,4-dimethyl-4-(3-oxobutyl)-3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one (PubChem CID 11391161) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is (3R,3aS,4R,7aR)-3-hydroxy-3a,4-dimethyl-4-(3-oxobutyl)-3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one.

Molecular Properties

Compound Name(3R,3aS,4R,7aR)-3-hydroxy-3a,4-dimethyl-4-(3-oxobutyl)-3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one
PubChem CID11391161
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name(3R,3aS,4R,7aR)-3-hydroxy-3a,4-dimethyl-4-(3-oxobutyl)-3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one
SMILESCC(=O)CC[C@@]1(C)C(=O)CC[C@H]2CO[C@@H](O)[C@@]21C
InChIInChI=1S/C14H22O4/c1-9(15)6-7-13(2)11(16)5-4-10-8-18-12(17)14(10,13)3/h10,12,17H,4-8H2,1-3H3/t10-,12+,13-,14+/m0/s1
InChIKeyGGTBGKIBEFMBHJ-AHLTXXRQSA-N
XLogP1.70
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,4R,7aR)-3-hydroxy-3a,4-dimethyl-4-(3-oxobutyl)-3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one?
The IUPAC name of (3R,3aS,4R,7aR)-3-hydroxy-3a,4-dimethyl-4-(3-oxobutyl)-3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one (CID 11391161) is (3R,3aS,4R,7aR)-3-hydroxy-3a,4-dimethyl-4-(3-oxobutyl)-3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one.
What is the SMILES notation for (3R,3aS,4R,7aR)-3-hydroxy-3a,4-dimethyl-4-(3-oxobutyl)-3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one?
The canonical SMILES for (3R,3aS,4R,7aR)-3-hydroxy-3a,4-dimethyl-4-(3-oxobutyl)-3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one is CC(=O)CC[C@@]1(C)C(=O)CC[C@H]2CO[C@@H](O)[C@@]21C.
What is the InChIKey of (3R,3aS,4R,7aR)-3-hydroxy-3a,4-dimethyl-4-(3-oxobutyl)-3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one?
The InChIKey is GGTBGKIBEFMBHJ-AHLTXXRQSA-N. The full InChI is InChI=1S/C14H22O4/c1-9(15)6-7-13(2)11(16)5-4-10-8-18-12(17)14(10,13)3/h10,12,17H,4-8H2,1-3H3/t10-,12+,13-,14+/m0/s1.
What are the key properties of (3R,3aS,4R,7aR)-3-hydroxy-3a,4-dimethyl-4-(3-oxobutyl)-3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one?
(3R,3aS,4R,7aR)-3-hydroxy-3a,4-dimethyl-4-(3-oxobutyl)-3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one has a molecular weight of 254.33 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,4R,7aR)-3-hydroxy-3a,4-dimethyl-4-(3-oxobutyl)-3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one is sourced from PubChem (CID 11391161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).