(1S,3S,3aR,6aS,10aR)-1,3-dimethoxy-7,7-dimethyl-1,3,3a,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-4-carboxylic acid

C17H26O5 — CID 156582544

IUPAC(1S,3S,3aR,6aS,10aR)-1,3-dimethoxy-7,7-dimethyl-1,3,3a,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-4-carboxylic acid
SMILESCO[C@H]1O[C@H](OC)[C@]23CCCC(C)(C)[C@@H]2CC=C(C(=O)O)[C@H]13
InChIInChI=1S/C17H26O5/c1-16(2)8-5-9-17-11(16)7-6-10(13(18)19)12(17)14(20-3)22-15(17)21-4/h6,11-12,14-15H,5,7-9H2,1-4H3,(H,18,19)/t11-,12+,14-,15-,17+/m0/s1
InChIKeyABYAGCNQZTWAEG-KKBGWUFQSA-N
MW310.39 g/mol
LogP2.81
Rot. Bonds3

About (1S,3S,3aR,6aS,10aR)-1,3-dimethoxy-7,7-dimethyl-1,3,3a,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-4-carboxylic acid

(1S,3S,3aR,6aS,10aR)-1,3-dimethoxy-7,7-dimethyl-1,3,3a,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-4-carboxylic acid (PubChem CID 156582544) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is (1S,3S,3aR,6aS,10aR)-1,3-dimethoxy-7,7-dimethyl-1,3,3a,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-4-carboxylic acid.

Molecular Properties

Compound Name(1S,3S,3aR,6aS,10aR)-1,3-dimethoxy-7,7-dimethyl-1,3,3a,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-4-carboxylic acid
PubChem CID156582544
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Name(1S,3S,3aR,6aS,10aR)-1,3-dimethoxy-7,7-dimethyl-1,3,3a,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-4-carboxylic acid
SMILESCO[C@H]1O[C@H](OC)[C@]23CCCC(C)(C)[C@@H]2CC=C(C(=O)O)[C@H]13
InChIInChI=1S/C17H26O5/c1-16(2)8-5-9-17-11(16)7-6-10(13(18)19)12(17)14(20-3)22-15(17)21-4/h6,11-12,14-15H,5,7-9H2,1-4H3,(H,18,19)/t11-,12+,14-,15-,17+/m0/s1
InChIKeyABYAGCNQZTWAEG-KKBGWUFQSA-N
XLogP2.81
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,3S,3aR,6aS,10aR)-1,3-dimethoxy-7,7-dimethyl-1,3,3a,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,3aR,6aS,10aR)-1,3-dimethoxy-7,7-dimethyl-1,3,3a,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-4-carboxylic acid?
The IUPAC name of (1S,3S,3aR,6aS,10aR)-1,3-dimethoxy-7,7-dimethyl-1,3,3a,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-4-carboxylic acid (CID 156582544) is (1S,3S,3aR,6aS,10aR)-1,3-dimethoxy-7,7-dimethyl-1,3,3a,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-4-carboxylic acid.
What is the SMILES notation for (1S,3S,3aR,6aS,10aR)-1,3-dimethoxy-7,7-dimethyl-1,3,3a,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-4-carboxylic acid?
The canonical SMILES for (1S,3S,3aR,6aS,10aR)-1,3-dimethoxy-7,7-dimethyl-1,3,3a,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-4-carboxylic acid is CO[C@H]1O[C@H](OC)[C@]23CCCC(C)(C)[C@@H]2CC=C(C(=O)O)[C@H]13.
What is the InChIKey of (1S,3S,3aR,6aS,10aR)-1,3-dimethoxy-7,7-dimethyl-1,3,3a,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-4-carboxylic acid?
The InChIKey is ABYAGCNQZTWAEG-KKBGWUFQSA-N. The full InChI is InChI=1S/C17H26O5/c1-16(2)8-5-9-17-11(16)7-6-10(13(18)19)12(17)14(20-3)22-15(17)21-4/h6,11-12,14-15H,5,7-9H2,1-4H3,(H,18,19)/t11-,12+,14-,15-,17+/m0/s1.
What are the key properties of (1S,3S,3aR,6aS,10aR)-1,3-dimethoxy-7,7-dimethyl-1,3,3a,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-4-carboxylic acid?
(1S,3S,3aR,6aS,10aR)-1,3-dimethoxy-7,7-dimethyl-1,3,3a,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-4-carboxylic acid has a molecular weight of 310.39 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,3aR,6aS,10aR)-1,3-dimethoxy-7,7-dimethyl-1,3,3a,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-4-carboxylic acid is sourced from PubChem (CID 156582544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).