(3R,4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine-3-carboxylic acid

C9H14O4 — CID 68999663

IUPAC(3R,4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine-3-carboxylic acid
SMILESO=C(O)[C@H]1CO[C@@H]2CCCC[C@H]2O1
InChIInChI=1S/C9H14O4/c10-9(11)8-5-12-6-3-1-2-4-7(6)13-8/h6-8H,1-5H2,(H,10,11)/t6-,7-,8-/m1/s1
InChIKeyDTSFMZBNMLHBQM-BWZBUEFSSA-N
MW186.21 g/mol
LogP0.80
Rot. Bonds1

About (3R,4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine-3-carboxylic acid

(3R,4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine-3-carboxylic acid (PubChem CID 68999663) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is (3R,4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine-3-carboxylic acid
PubChem CID68999663
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name(3R,4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine-3-carboxylic acid
SMILESO=C(O)[C@H]1CO[C@@H]2CCCC[C@H]2O1
InChIInChI=1S/C9H14O4/c10-9(11)8-5-12-6-3-1-2-4-7(6)13-8/h6-8H,1-5H2,(H,10,11)/t6-,7-,8-/m1/s1
InChIKeyDTSFMZBNMLHBQM-BWZBUEFSSA-N
XLogP0.80
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine-3-carboxylic acid?
The IUPAC name of (3R,4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine-3-carboxylic acid (CID 68999663) is (3R,4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine-3-carboxylic acid.
What is the SMILES notation for (3R,4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine-3-carboxylic acid?
The canonical SMILES for (3R,4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine-3-carboxylic acid is O=C(O)[C@H]1CO[C@@H]2CCCC[C@H]2O1.
What is the InChIKey of (3R,4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine-3-carboxylic acid?
The InChIKey is DTSFMZBNMLHBQM-BWZBUEFSSA-N. The full InChI is InChI=1S/C9H14O4/c10-9(11)8-5-12-6-3-1-2-4-7(6)13-8/h6-8H,1-5H2,(H,10,11)/t6-,7-,8-/m1/s1.
What are the key properties of (3R,4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine-3-carboxylic acid?
(3R,4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine-3-carboxylic acid has a molecular weight of 186.21 g/mol, XLogP of 0.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine-3-carboxylic acid is sourced from PubChem (CID 68999663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).