methyl (3aR,7aS)-2,2-diethyl-7-hydroxy-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate

C13H20O5 — CID 146399097

IUPACmethyl (3aR,7aS)-2,2-diethyl-7-hydroxy-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
SMILESCCC1(CC)O[C@@H]2CC(C(=O)OC)=CC(O)[C@@H]2O1
InChIInChI=1S/C13H20O5/c1-4-13(5-2)17-10-7-8(12(15)16-3)6-9(14)11(10)18-13/h6,9-11,14H,4-5,7H2,1-3H3/t9?,10-,11+/m1/s1
InChIKeyPVTPEXNNCQQMDG-ZOCYIJKUSA-N
MW256.30 g/mol
LogP1.15
Rot. Bonds3

About methyl (3aR,7aS)-2,2-diethyl-7-hydroxy-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate

methyl (3aR,7aS)-2,2-diethyl-7-hydroxy-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate (PubChem CID 146399097) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is methyl (3aR,7aS)-2,2-diethyl-7-hydroxy-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,7aS)-2,2-diethyl-7-hydroxy-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
PubChem CID146399097
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Namemethyl (3aR,7aS)-2,2-diethyl-7-hydroxy-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
SMILESCCC1(CC)O[C@@H]2CC(C(=O)OC)=CC(O)[C@@H]2O1
InChIInChI=1S/C13H20O5/c1-4-13(5-2)17-10-7-8(12(15)16-3)6-9(14)11(10)18-13/h6,9-11,14H,4-5,7H2,1-3H3/t9?,10-,11+/m1/s1
InChIKeyPVTPEXNNCQQMDG-ZOCYIJKUSA-N
XLogP1.15
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (3aR,7aS)-2,2-diethyl-7-hydroxy-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,7aS)-2,2-diethyl-7-hydroxy-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl (3aR,7aS)-2,2-diethyl-7-hydroxy-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate (CID 146399097) is methyl (3aR,7aS)-2,2-diethyl-7-hydroxy-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl (3aR,7aS)-2,2-diethyl-7-hydroxy-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl (3aR,7aS)-2,2-diethyl-7-hydroxy-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate is CCC1(CC)O[C@@H]2CC(C(=O)OC)=CC(O)[C@@H]2O1.
What is the InChIKey of methyl (3aR,7aS)-2,2-diethyl-7-hydroxy-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
The InChIKey is PVTPEXNNCQQMDG-ZOCYIJKUSA-N. The full InChI is InChI=1S/C13H20O5/c1-4-13(5-2)17-10-7-8(12(15)16-3)6-9(14)11(10)18-13/h6,9-11,14H,4-5,7H2,1-3H3/t9?,10-,11+/m1/s1.
What are the key properties of methyl (3aR,7aS)-2,2-diethyl-7-hydroxy-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
methyl (3aR,7aS)-2,2-diethyl-7-hydroxy-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate has a molecular weight of 256.30 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,7aS)-2,2-diethyl-7-hydroxy-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 146399097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).