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

C14H24O4 — CID 11807291

IUPAC(2R,3aS,7aR)-2-[4-(methoxymethoxy)butyl]-3a,4,5,6,7,7a-hexahydro-1-benzofuran-3-one
SMILESCOCOCCCC[C@H]1O[C@@H]2CCCC[C@@H]2C1=O
InChIInChI=1S/C14H24O4/c1-16-10-17-9-5-4-8-13-14(15)11-6-2-3-7-12(11)18-13/h11-13H,2-10H2,1H3/t11-,12+,13+/m0/s1
InChIKeyVHBKZJCCBVHHHD-YNEHKIRRSA-N
MW256.34 g/mol
LogP2.30
Rot. Bonds7

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

(2R,3aS,7aR)-2-[4-(methoxymethoxy)butyl]-3a,4,5,6,7,7a-hexahydro-1-benzofuran-3-one (PubChem CID 11807291) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is (2R,3aS,7aR)-2-[4-(methoxymethoxy)butyl]-3a,4,5,6,7,7a-hexahydro-1-benzofuran-3-one.

Molecular Properties

Compound Name(2R,3aS,7aR)-2-[4-(methoxymethoxy)butyl]-3a,4,5,6,7,7a-hexahydro-1-benzofuran-3-one
PubChem CID11807291
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name(2R,3aS,7aR)-2-[4-(methoxymethoxy)butyl]-3a,4,5,6,7,7a-hexahydro-1-benzofuran-3-one
SMILESCOCOCCCC[C@H]1O[C@@H]2CCCC[C@@H]2C1=O
InChIInChI=1S/C14H24O4/c1-16-10-17-9-5-4-8-13-14(15)11-6-2-3-7-12(11)18-13/h11-13H,2-10H2,1H3/t11-,12+,13+/m0/s1
InChIKeyVHBKZJCCBVHHHD-YNEHKIRRSA-N
XLogP2.30
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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,3aS,7aR)-2-[4-(methoxymethoxy)butyl]-3a,4,5,6,7,7a-hexahydro-1-benzofuran-3-one?
The IUPAC name of (2R,3aS,7aR)-2-[4-(methoxymethoxy)butyl]-3a,4,5,6,7,7a-hexahydro-1-benzofuran-3-one (CID 11807291) is (2R,3aS,7aR)-2-[4-(methoxymethoxy)butyl]-3a,4,5,6,7,7a-hexahydro-1-benzofuran-3-one.
What is the SMILES notation for (2R,3aS,7aR)-2-[4-(methoxymethoxy)butyl]-3a,4,5,6,7,7a-hexahydro-1-benzofuran-3-one?
The canonical SMILES for (2R,3aS,7aR)-2-[4-(methoxymethoxy)butyl]-3a,4,5,6,7,7a-hexahydro-1-benzofuran-3-one is COCOCCCC[C@H]1O[C@@H]2CCCC[C@@H]2C1=O.
What is the InChIKey of (2R,3aS,7aR)-2-[4-(methoxymethoxy)butyl]-3a,4,5,6,7,7a-hexahydro-1-benzofuran-3-one?
The InChIKey is VHBKZJCCBVHHHD-YNEHKIRRSA-N. The full InChI is InChI=1S/C14H24O4/c1-16-10-17-9-5-4-8-13-14(15)11-6-2-3-7-12(11)18-13/h11-13H,2-10H2,1H3/t11-,12+,13+/m0/s1.
What are the key properties of (2R,3aS,7aR)-2-[4-(methoxymethoxy)butyl]-3a,4,5,6,7,7a-hexahydro-1-benzofuran-3-one?
(2R,3aS,7aR)-2-[4-(methoxymethoxy)butyl]-3a,4,5,6,7,7a-hexahydro-1-benzofuran-3-one has a molecular weight of 256.34 g/mol, XLogP of 2.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,7aR)-2-[4-(methoxymethoxy)butyl]-3a,4,5,6,7,7a-hexahydro-1-benzofuran-3-one is sourced from PubChem (CID 11807291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).