methyl (6R,8aS)-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-8-oxo-4a,5,7,8a-tetrahydrobenzo[b][1,4]dioxine-6-carboxylate

C14H22O8 — CID 6612753

IUPACmethyl (6R,8aS)-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-8-oxo-4a,5,7,8a-tetrahydrobenzo[b][1,4]dioxine-6-carboxylate
SMILESCOC(=O)[C@]1(O)CC(=O)[C@H]2OC(C)(OC)C(C)(OC)OC2C1
InChIInChI=1S/C14H22O8/c1-12(19-4)13(2,20-5)22-10-8(15)6-14(17,11(16)18-3)7-9(10)21-12/h9-10,17H,6-7H2,1-5H3/t9?,10-,12?,13?,14+/m1/s1
InChIKeyULQATDCKHCGEFE-XJEMYGLKSA-N
MW318.32 g/mol
LogP-0.24
Rot. Bonds3

About methyl (6R,8aS)-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-8-oxo-4a,5,7,8a-tetrahydrobenzo[b][1,4]dioxine-6-carboxylate

methyl (6R,8aS)-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-8-oxo-4a,5,7,8a-tetrahydrobenzo[b][1,4]dioxine-6-carboxylate (PubChem CID 6612753) has the molecular formula C14H22O8 and a molecular weight of 318.32 g/mol. Its IUPAC name is methyl (6R,8aS)-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-8-oxo-4a,5,7,8a-tetrahydrobenzo[b][1,4]dioxine-6-carboxylate.

Molecular Properties

Compound Namemethyl (6R,8aS)-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-8-oxo-4a,5,7,8a-tetrahydrobenzo[b][1,4]dioxine-6-carboxylate
PubChem CID6612753
Molecular FormulaC14H22O8
Molecular Weight318.32 g/mol
Exact Mass318.13
IUPAC Namemethyl (6R,8aS)-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-8-oxo-4a,5,7,8a-tetrahydrobenzo[b][1,4]dioxine-6-carboxylate
SMILESCOC(=O)[C@]1(O)CC(=O)[C@H]2OC(C)(OC)C(C)(OC)OC2C1
InChIInChI=1S/C14H22O8/c1-12(19-4)13(2,20-5)22-10-8(15)6-14(17,11(16)18-3)7-9(10)21-12/h9-10,17H,6-7H2,1-5H3/t9?,10-,12?,13?,14+/m1/s1
InChIKeyULQATDCKHCGEFE-XJEMYGLKSA-N
XLogP-0.24
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (6R,8aS)-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-8-oxo-4a,5,7,8a-tetrahydrobenzo[b][1,4]dioxine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (6R,8aS)-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-8-oxo-4a,5,7,8a-tetrahydrobenzo[b][1,4]dioxine-6-carboxylate?
The IUPAC name of methyl (6R,8aS)-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-8-oxo-4a,5,7,8a-tetrahydrobenzo[b][1,4]dioxine-6-carboxylate (CID 6612753) is methyl (6R,8aS)-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-8-oxo-4a,5,7,8a-tetrahydrobenzo[b][1,4]dioxine-6-carboxylate.
What is the SMILES notation for methyl (6R,8aS)-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-8-oxo-4a,5,7,8a-tetrahydrobenzo[b][1,4]dioxine-6-carboxylate?
The canonical SMILES for methyl (6R,8aS)-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-8-oxo-4a,5,7,8a-tetrahydrobenzo[b][1,4]dioxine-6-carboxylate is COC(=O)[C@]1(O)CC(=O)[C@H]2OC(C)(OC)C(C)(OC)OC2C1.
What is the InChIKey of methyl (6R,8aS)-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-8-oxo-4a,5,7,8a-tetrahydrobenzo[b][1,4]dioxine-6-carboxylate?
The InChIKey is ULQATDCKHCGEFE-XJEMYGLKSA-N. The full InChI is InChI=1S/C14H22O8/c1-12(19-4)13(2,20-5)22-10-8(15)6-14(17,11(16)18-3)7-9(10)21-12/h9-10,17H,6-7H2,1-5H3/t9?,10-,12?,13?,14+/m1/s1.
What are the key properties of methyl (6R,8aS)-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-8-oxo-4a,5,7,8a-tetrahydrobenzo[b][1,4]dioxine-6-carboxylate?
methyl (6R,8aS)-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-8-oxo-4a,5,7,8a-tetrahydrobenzo[b][1,4]dioxine-6-carboxylate has a molecular weight of 318.32 g/mol, XLogP of -0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R,8aS)-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-8-oxo-4a,5,7,8a-tetrahydrobenzo[b][1,4]dioxine-6-carboxylate is sourced from PubChem (CID 6612753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).