methyl 2-[(8aR)-4,6,7,8-tetrahydro-1,3-benzodioxin-8a-yl]acetate

C11H16O4 — CID 10822416

IUPACmethyl 2-[(8aR)-4,6,7,8-tetrahydro-1,3-benzodioxin-8a-yl]acetate
SMILESCOC(=O)C[C@]12CCCC=C1COCO2
InChIInChI=1S/C11H16O4/c1-13-10(12)6-11-5-3-2-4-9(11)7-14-8-15-11/h4H,2-3,5-8H2,1H3/t11-/m1/s1
InChIKeyQFOXQQRPUGPYDE-LLVKDONJSA-N
MW212.24 g/mol
LogP1.40
Rot. Bonds2

About methyl 2-[(8aR)-4,6,7,8-tetrahydro-1,3-benzodioxin-8a-yl]acetate

methyl 2-[(8aR)-4,6,7,8-tetrahydro-1,3-benzodioxin-8a-yl]acetate (PubChem CID 10822416) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is methyl 2-[(8aR)-4,6,7,8-tetrahydro-1,3-benzodioxin-8a-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(8aR)-4,6,7,8-tetrahydro-1,3-benzodioxin-8a-yl]acetate
PubChem CID10822416
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Namemethyl 2-[(8aR)-4,6,7,8-tetrahydro-1,3-benzodioxin-8a-yl]acetate
SMILESCOC(=O)C[C@]12CCCC=C1COCO2
InChIInChI=1S/C11H16O4/c1-13-10(12)6-11-5-3-2-4-9(11)7-14-8-15-11/h4H,2-3,5-8H2,1H3/t11-/m1/s1
InChIKeyQFOXQQRPUGPYDE-LLVKDONJSA-N
XLogP1.40
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(8aR)-4,6,7,8-tetrahydro-1,3-benzodioxin-8a-yl]acetate?
The IUPAC name of methyl 2-[(8aR)-4,6,7,8-tetrahydro-1,3-benzodioxin-8a-yl]acetate (CID 10822416) is methyl 2-[(8aR)-4,6,7,8-tetrahydro-1,3-benzodioxin-8a-yl]acetate.
What is the SMILES notation for methyl 2-[(8aR)-4,6,7,8-tetrahydro-1,3-benzodioxin-8a-yl]acetate?
The canonical SMILES for methyl 2-[(8aR)-4,6,7,8-tetrahydro-1,3-benzodioxin-8a-yl]acetate is COC(=O)C[C@]12CCCC=C1COCO2.
What is the InChIKey of methyl 2-[(8aR)-4,6,7,8-tetrahydro-1,3-benzodioxin-8a-yl]acetate?
The InChIKey is QFOXQQRPUGPYDE-LLVKDONJSA-N. The full InChI is InChI=1S/C11H16O4/c1-13-10(12)6-11-5-3-2-4-9(11)7-14-8-15-11/h4H,2-3,5-8H2,1H3/t11-/m1/s1.
What are the key properties of methyl 2-[(8aR)-4,6,7,8-tetrahydro-1,3-benzodioxin-8a-yl]acetate?
methyl 2-[(8aR)-4,6,7,8-tetrahydro-1,3-benzodioxin-8a-yl]acetate has a molecular weight of 212.24 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(8aR)-4,6,7,8-tetrahydro-1,3-benzodioxin-8a-yl]acetate is sourced from PubChem (CID 10822416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).