(3S,3aR,7R,7aR)-7-methoxy-3-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one

C10H14O3 — CID 134980400

IUPAC(3S,3aR,7R,7aR)-7-methoxy-3-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESCO[C@@H]1C=CC[C@@H]2[C@H]1C(=O)O[C@H]2C
InChIInChI=1S/C10H14O3/c1-6-7-4-3-5-8(12-2)9(7)10(11)13-6/h3,5-9H,4H2,1-2H3/t6-,7-,8+,9+/m0/s1
InChIKeyOWGVDFSZUDRVFS-RBXMUDONSA-N
MW182.22 g/mol
LogP1.14
Rot. Bonds1

About (3S,3aR,7R,7aR)-7-methoxy-3-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one

(3S,3aR,7R,7aR)-7-methoxy-3-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one (PubChem CID 134980400) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (3S,3aR,7R,7aR)-7-methoxy-3-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3S,3aR,7R,7aR)-7-methoxy-3-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
PubChem CID134980400
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(3S,3aR,7R,7aR)-7-methoxy-3-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESCO[C@@H]1C=CC[C@@H]2[C@H]1C(=O)O[C@H]2C
InChIInChI=1S/C10H14O3/c1-6-7-4-3-5-8(12-2)9(7)10(11)13-6/h3,5-9H,4H2,1-2H3/t6-,7-,8+,9+/m0/s1
InChIKeyOWGVDFSZUDRVFS-RBXMUDONSA-N
XLogP1.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,3aR,7R,7aR)-7-methoxy-3-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one with MolForge

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Related Compounds

Hydrothol-191
CID 44148186
3a,4,7,7a-Tetrahydro-4,7-epoxyisobenzofuran-1,3-dione
CID 98484
exo-5,6-Dehydronorcantharidin
CID 513915
7-Oxabicyclo(2.2.1)hept-5-ene-2,3-dicarboxylic acid, exo,exo-
CID 168841
6-Oxabicyclo[3.2.1]oct-3-en-7-one
CID 376759
Disodium 7-oxabicyclo(2.2.1)hept-5-ene-2,3-dicarboxylate, (endo,endo)-
CID 92226
Methyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 12271748
Acetic acid 1,3-dioxo-1,3,3A,4,7,7A-hexahydro-isobenzofuran-4-YL ester
CID 272743
rac-(1R,2R,4R)-7-oxabicyclo(2.2.1)hept-5-ene-2-carboxylic acid
CID 11890825
Endoxo-delta(4)-tetrahydrophthalic acid
CID 43154
(1S,4R)-7-Oxa-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid dimethyl ester
CID 44351170
7-Oxabicyclo(2.2.1)hept-5-ene-2,3-dicarboxylic acid, dimethyl ester, (exo,exo)-
CID 99205

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,7R,7aR)-7-methoxy-3-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The IUPAC name of (3S,3aR,7R,7aR)-7-methoxy-3-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one (CID 134980400) is (3S,3aR,7R,7aR)-7-methoxy-3-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3S,3aR,7R,7aR)-7-methoxy-3-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3S,3aR,7R,7aR)-7-methoxy-3-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one is CO[C@@H]1C=CC[C@@H]2[C@H]1C(=O)O[C@H]2C.
What is the InChIKey of (3S,3aR,7R,7aR)-7-methoxy-3-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The InChIKey is OWGVDFSZUDRVFS-RBXMUDONSA-N. The full InChI is InChI=1S/C10H14O3/c1-6-7-4-3-5-8(12-2)9(7)10(11)13-6/h3,5-9H,4H2,1-2H3/t6-,7-,8+,9+/m0/s1.
What are the key properties of (3S,3aR,7R,7aR)-7-methoxy-3-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
(3S,3aR,7R,7aR)-7-methoxy-3-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one has a molecular weight of 182.22 g/mol, XLogP of 1.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,7R,7aR)-7-methoxy-3-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 134980400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).