(2R,3aR,7aR)-3a-hydroxy-2-[4-(methoxymethoxy)butyl]-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one

C14H24O5 — CID 10989394

IUPAC(2R,3aR,7aR)-3a-hydroxy-2-[4-(methoxymethoxy)butyl]-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one
SMILESCOCOCCCC[C@H]1O[C@@H]2CCCC[C@]2(O)C1=O
InChIInChI=1S/C14H24O5/c1-17-10-18-9-5-3-6-11-13(15)14(16)8-4-2-7-12(14)19-11/h11-12,16H,2-10H2,1H3/t11-,12-,14-/m1/s1
InChIKeyOWHUIQSNIYPKKW-YRGRVCCFSA-N
MW272.34 g/mol
LogP1.42
Rot. Bonds7

About (2R,3aR,7aR)-3a-hydroxy-2-[4-(methoxymethoxy)butyl]-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one

(2R,3aR,7aR)-3a-hydroxy-2-[4-(methoxymethoxy)butyl]-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one (PubChem CID 10989394) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is (2R,3aR,7aR)-3a-hydroxy-2-[4-(methoxymethoxy)butyl]-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one.

Molecular Properties

Compound Name(2R,3aR,7aR)-3a-hydroxy-2-[4-(methoxymethoxy)butyl]-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one
PubChem CID10989394
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Name(2R,3aR,7aR)-3a-hydroxy-2-[4-(methoxymethoxy)butyl]-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one
SMILESCOCOCCCC[C@H]1O[C@@H]2CCCC[C@]2(O)C1=O
InChIInChI=1S/C14H24O5/c1-17-10-18-9-5-3-6-11-13(15)14(16)8-4-2-7-12(14)19-11/h11-12,16H,2-10H2,1H3/t11-,12-,14-/m1/s1
InChIKeyOWHUIQSNIYPKKW-YRGRVCCFSA-N
XLogP1.42
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3aR,7aR)-3a-hydroxy-2-[4-(methoxymethoxy)butyl]-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one?
The IUPAC name of (2R,3aR,7aR)-3a-hydroxy-2-[4-(methoxymethoxy)butyl]-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one (CID 10989394) is (2R,3aR,7aR)-3a-hydroxy-2-[4-(methoxymethoxy)butyl]-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one.
What is the SMILES notation for (2R,3aR,7aR)-3a-hydroxy-2-[4-(methoxymethoxy)butyl]-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one?
The canonical SMILES for (2R,3aR,7aR)-3a-hydroxy-2-[4-(methoxymethoxy)butyl]-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one is COCOCCCC[C@H]1O[C@@H]2CCCC[C@]2(O)C1=O.
What is the InChIKey of (2R,3aR,7aR)-3a-hydroxy-2-[4-(methoxymethoxy)butyl]-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one?
The InChIKey is OWHUIQSNIYPKKW-YRGRVCCFSA-N. The full InChI is InChI=1S/C14H24O5/c1-17-10-18-9-5-3-6-11-13(15)14(16)8-4-2-7-12(14)19-11/h11-12,16H,2-10H2,1H3/t11-,12-,14-/m1/s1.
What are the key properties of (2R,3aR,7aR)-3a-hydroxy-2-[4-(methoxymethoxy)butyl]-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one?
(2R,3aR,7aR)-3a-hydroxy-2-[4-(methoxymethoxy)butyl]-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one has a molecular weight of 272.34 g/mol, XLogP of 1.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,7aR)-3a-hydroxy-2-[4-(methoxymethoxy)butyl]-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one is sourced from PubChem (CID 10989394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).