(4S)-4-(methoxymethoxy)-7,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one

C12H18O4 — CID 164674247

IUPAC(4S)-4-(methoxymethoxy)-7,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one
SMILESCOCO[C@H]1CCC(C)(C)C2=C1COC2=O
InChIInChI=1S/C12H18O4/c1-12(2)5-4-9(16-7-14-3)8-6-15-11(13)10(8)12/h9H,4-7H2,1-3H3/t9-/m0/s1
InChIKeyBYVIKDZSQWVPCG-VIFPVBQESA-N
MW226.27 g/mol
LogP1.65
Rot. Bonds3

About (4S)-4-(methoxymethoxy)-7,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one

(4S)-4-(methoxymethoxy)-7,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one (PubChem CID 164674247) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (4S)-4-(methoxymethoxy)-7,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one.

Molecular Properties

Compound Name(4S)-4-(methoxymethoxy)-7,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one
PubChem CID164674247
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(4S)-4-(methoxymethoxy)-7,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one
SMILESCOCO[C@H]1CCC(C)(C)C2=C1COC2=O
InChIInChI=1S/C12H18O4/c1-12(2)5-4-9(16-7-14-3)8-6-15-11(13)10(8)12/h9H,4-7H2,1-3H3/t9-/m0/s1
InChIKeyBYVIKDZSQWVPCG-VIFPVBQESA-N
XLogP1.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(methoxymethoxy)-7,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one?
The IUPAC name of (4S)-4-(methoxymethoxy)-7,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one (CID 164674247) is (4S)-4-(methoxymethoxy)-7,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one.
What is the SMILES notation for (4S)-4-(methoxymethoxy)-7,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one?
The canonical SMILES for (4S)-4-(methoxymethoxy)-7,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one is COCO[C@H]1CCC(C)(C)C2=C1COC2=O.
What is the InChIKey of (4S)-4-(methoxymethoxy)-7,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one?
The InChIKey is BYVIKDZSQWVPCG-VIFPVBQESA-N. The full InChI is InChI=1S/C12H18O4/c1-12(2)5-4-9(16-7-14-3)8-6-15-11(13)10(8)12/h9H,4-7H2,1-3H3/t9-/m0/s1.
What are the key properties of (4S)-4-(methoxymethoxy)-7,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one?
(4S)-4-(methoxymethoxy)-7,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one has a molecular weight of 226.27 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(methoxymethoxy)-7,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one is sourced from PubChem (CID 164674247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).