2-[(3S,4R)-3-(methoxymethyl)oxan-4-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

C18H26O4S — CID 130398993

IUPAC2-[(3S,4R)-3-(methoxymethyl)oxan-4-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCOC[C@H]1COCC[C@H]1c1sc2c(c1C(=O)O)CC(C)(C)CC2
InChIInChI=1S/C18H26O4S/c1-18(2)6-4-14-13(8-18)15(17(19)20)16(23-14)12-5-7-22-10-11(12)9-21-3/h11-12H,4-10H2,1-3H3,(H,19,20)/t11-,12+/m0/s1
InChIKeyQLMYFARLEYITBN-NWDGAFQWSA-N
MW338.47 g/mol
LogP3.73
Rot. Bonds4

About 2-[(3S,4R)-3-(methoxymethyl)oxan-4-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

2-[(3S,4R)-3-(methoxymethyl)oxan-4-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130398993) has the molecular formula C18H26O4S and a molecular weight of 338.47 g/mol. Its IUPAC name is 2-[(3S,4R)-3-(methoxymethyl)oxan-4-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3S,4R)-3-(methoxymethyl)oxan-4-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
PubChem CID130398993
Molecular FormulaC18H26O4S
Molecular Weight338.47 g/mol
Exact Mass338.16
IUPAC Name2-[(3S,4R)-3-(methoxymethyl)oxan-4-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCOC[C@H]1COCC[C@H]1c1sc2c(c1C(=O)O)CC(C)(C)CC2
InChIInChI=1S/C18H26O4S/c1-18(2)6-4-14-13(8-18)15(17(19)20)16(23-14)12-5-7-22-10-11(12)9-21-3/h11-12H,4-10H2,1-3H3,(H,19,20)/t11-,12+/m0/s1
InChIKeyQLMYFARLEYITBN-NWDGAFQWSA-N
XLogP3.73
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-(methoxymethyl)oxan-4-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-[(3S,4R)-3-(methoxymethyl)oxan-4-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130398993) is 2-[(3S,4R)-3-(methoxymethyl)oxan-4-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(3S,4R)-3-(methoxymethyl)oxan-4-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-[(3S,4R)-3-(methoxymethyl)oxan-4-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is COC[C@H]1COCC[C@H]1c1sc2c(c1C(=O)O)CC(C)(C)CC2.
What is the InChIKey of 2-[(3S,4R)-3-(methoxymethyl)oxan-4-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The InChIKey is QLMYFARLEYITBN-NWDGAFQWSA-N. The full InChI is InChI=1S/C18H26O4S/c1-18(2)6-4-14-13(8-18)15(17(19)20)16(23-14)12-5-7-22-10-11(12)9-21-3/h11-12H,4-10H2,1-3H3,(H,19,20)/t11-,12+/m0/s1.
What are the key properties of 2-[(3S,4R)-3-(methoxymethyl)oxan-4-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
2-[(3S,4R)-3-(methoxymethyl)oxan-4-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 338.47 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-3-(methoxymethyl)oxan-4-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130398993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).