methyl (2S,3S,4aR,5R,8aR)-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxine-7-carboxylate

C14H22O7 — CID 10859608

IUPACmethyl (2S,3S,4aR,5R,8aR)-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxine-7-carboxylate
SMILESCOC(=O)C1=C[C@@H](O)[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@@H]2C1
InChIInChI=1S/C14H22O7/c1-13(18-4)14(2,19-5)21-11-9(15)6-8(12(16)17-3)7-10(11)20-13/h6,9-11,15H,7H2,1-5H3/t9-,10-,11-,13+,14+/m1/s1
InChIKeyQEKVKHCYCSPTAJ-AFCCXKIYSA-N
MW302.32 g/mol
LogP0.36
Rot. Bonds3

About methyl (2S,3S,4aR,5R,8aR)-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxine-7-carboxylate

methyl (2S,3S,4aR,5R,8aR)-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxine-7-carboxylate (PubChem CID 10859608) has the molecular formula C14H22O7 and a molecular weight of 302.32 g/mol. Its IUPAC name is methyl (2S,3S,4aR,5R,8aR)-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxine-7-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4aR,5R,8aR)-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxine-7-carboxylate
PubChem CID10859608
Molecular FormulaC14H22O7
Molecular Weight302.32 g/mol
Exact Mass302.14
IUPAC Namemethyl (2S,3S,4aR,5R,8aR)-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxine-7-carboxylate
SMILESCOC(=O)C1=C[C@@H](O)[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@@H]2C1
InChIInChI=1S/C14H22O7/c1-13(18-4)14(2,19-5)21-11-9(15)6-8(12(16)17-3)7-10(11)20-13/h6,9-11,15H,7H2,1-5H3/t9-,10-,11-,13+,14+/m1/s1
InChIKeyQEKVKHCYCSPTAJ-AFCCXKIYSA-N
XLogP0.36
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2S,3S,4aR,5R,8aR)-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxine-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4aR,5R,8aR)-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxine-7-carboxylate?
The IUPAC name of methyl (2S,3S,4aR,5R,8aR)-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxine-7-carboxylate (CID 10859608) is methyl (2S,3S,4aR,5R,8aR)-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxine-7-carboxylate.
What is the SMILES notation for methyl (2S,3S,4aR,5R,8aR)-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxine-7-carboxylate?
The canonical SMILES for methyl (2S,3S,4aR,5R,8aR)-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxine-7-carboxylate is COC(=O)C1=C[C@@H](O)[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@@H]2C1.
What is the InChIKey of methyl (2S,3S,4aR,5R,8aR)-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxine-7-carboxylate?
The InChIKey is QEKVKHCYCSPTAJ-AFCCXKIYSA-N. The full InChI is InChI=1S/C14H22O7/c1-13(18-4)14(2,19-5)21-11-9(15)6-8(12(16)17-3)7-10(11)20-13/h6,9-11,15H,7H2,1-5H3/t9-,10-,11-,13+,14+/m1/s1.
What are the key properties of methyl (2S,3S,4aR,5R,8aR)-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxine-7-carboxylate?
methyl (2S,3S,4aR,5R,8aR)-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxine-7-carboxylate has a molecular weight of 302.32 g/mol, XLogP of 0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4aR,5R,8aR)-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxine-7-carboxylate is sourced from PubChem (CID 10859608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).