(2S,3aR,5R,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-5-carboxylic acid

C10H16O3 — CID 125494307

IUPAC(2S,3aR,5R,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-5-carboxylic acid
SMILESC[C@H]1C[C@H]2C[C@H](C(=O)O)CC[C@H]2O1
InChIInChI=1S/C10H16O3/c1-6-4-8-5-7(10(11)12)2-3-9(8)13-6/h6-9H,2-5H2,1H3,(H,11,12)/t6-,7+,8-,9+/m0/s1
InChIKeyVQTNROODCHFJBR-UYXSQOIJSA-N
MW184.24 g/mol
LogP1.66
Rot. Bonds1

About (2S,3aR,5R,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-5-carboxylic acid

(2S,3aR,5R,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-5-carboxylic acid (PubChem CID 125494307) has the molecular formula C10H16O3 and a molecular weight of 184.24 g/mol. Its IUPAC name is (2S,3aR,5R,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name(2S,3aR,5R,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-5-carboxylic acid
PubChem CID125494307
Molecular FormulaC10H16O3
Molecular Weight184.24 g/mol
Exact Mass184.11
IUPAC Name(2S,3aR,5R,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-5-carboxylic acid
SMILESC[C@H]1C[C@H]2C[C@H](C(=O)O)CC[C@H]2O1
InChIInChI=1S/C10H16O3/c1-6-4-8-5-7(10(11)12)2-3-9(8)13-6/h6-9H,2-5H2,1H3,(H,11,12)/t6-,7+,8-,9+/m0/s1
InChIKeyVQTNROODCHFJBR-UYXSQOIJSA-N
XLogP1.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S,3aR,5R,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-5-carboxylic acid with MolForge

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Related Compounds

(3R)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 87620836
(3S)-cyclopentane-1,3-dicarboxylic acid
CID 138481198
bicyclo[4.1.0]heptane-3-carboxylic acid
CID 13203182
2-methyloxane-4-carboxylic acid
CID 3729256
cyclohexane-1,4-dicarboxylic acid;cyclopentane-1,3-dicarboxylic acid
CID 161475893
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid;acetic acid
CID 175499528
(3R,4aR,9aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-3-carboxylic acid
CID 131049059
trans-(1R,3R)-3-tert-butylcyclopentane-1-carboxylic acid
CID 15315966
5-(2-methyloxan-4-yl)piperidine-3-carboxylic acid
CID 165449963
ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 174903324
[(2R,3aR,7aR)-2-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyrrolidin-1-ylmethanone
CID 125226533
trans-(1R,3R)-3-methylsulfonylcyclopentane-1-carboxylic acid
CID 99962548

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,5R,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-5-carboxylic acid?
The IUPAC name of (2S,3aR,5R,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-5-carboxylic acid (CID 125494307) is (2S,3aR,5R,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-5-carboxylic acid.
What is the SMILES notation for (2S,3aR,5R,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-5-carboxylic acid?
The canonical SMILES for (2S,3aR,5R,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-5-carboxylic acid is C[C@H]1C[C@H]2C[C@H](C(=O)O)CC[C@H]2O1.
What is the InChIKey of (2S,3aR,5R,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-5-carboxylic acid?
The InChIKey is VQTNROODCHFJBR-UYXSQOIJSA-N. The full InChI is InChI=1S/C10H16O3/c1-6-4-8-5-7(10(11)12)2-3-9(8)13-6/h6-9H,2-5H2,1H3,(H,11,12)/t6-,7+,8-,9+/m0/s1.
What are the key properties of (2S,3aR,5R,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-5-carboxylic acid?
(2S,3aR,5R,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-5-carboxylic acid has a molecular weight of 184.24 g/mol, XLogP of 1.66, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,5R,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-5-carboxylic acid is sourced from PubChem (CID 125494307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).