methyl (3aS,4R,6aR)-6a-hydroxy-4-methyl-6-oxo-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate

C11H16O4 — CID 135005830

IUPACmethyl (3aS,4R,6aR)-6a-hydroxy-4-methyl-6-oxo-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate
SMILESCOC(=O)[C@]12CCC[C@]1(O)C(=O)C[C@H]2C
InChIInChI=1S/C11H16O4/c1-7-6-8(12)11(14)5-3-4-10(7,11)9(13)15-2/h7,14H,3-6H2,1-2H3/t7-,10-,11+/m1/s1
InChIKeyWAVNYCOPPZFKCQ-ONOSFVFSSA-N
MW212.24 g/mol
LogP0.67
Rot. Bonds1

About methyl (3aS,4R,6aR)-6a-hydroxy-4-methyl-6-oxo-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate

methyl (3aS,4R,6aR)-6a-hydroxy-4-methyl-6-oxo-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate (PubChem CID 135005830) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is methyl (3aS,4R,6aR)-6a-hydroxy-4-methyl-6-oxo-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,4R,6aR)-6a-hydroxy-4-methyl-6-oxo-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate
PubChem CID135005830
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Namemethyl (3aS,4R,6aR)-6a-hydroxy-4-methyl-6-oxo-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate
SMILESCOC(=O)[C@]12CCC[C@]1(O)C(=O)C[C@H]2C
InChIInChI=1S/C11H16O4/c1-7-6-8(12)11(14)5-3-4-10(7,11)9(13)15-2/h7,14H,3-6H2,1-2H3/t7-,10-,11+/m1/s1
InChIKeyWAVNYCOPPZFKCQ-ONOSFVFSSA-N
XLogP0.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4R,6aR)-6a-hydroxy-4-methyl-6-oxo-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate?
The IUPAC name of methyl (3aS,4R,6aR)-6a-hydroxy-4-methyl-6-oxo-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate (CID 135005830) is methyl (3aS,4R,6aR)-6a-hydroxy-4-methyl-6-oxo-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate.
What is the SMILES notation for methyl (3aS,4R,6aR)-6a-hydroxy-4-methyl-6-oxo-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate?
The canonical SMILES for methyl (3aS,4R,6aR)-6a-hydroxy-4-methyl-6-oxo-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate is COC(=O)[C@]12CCC[C@]1(O)C(=O)C[C@H]2C.
What is the InChIKey of methyl (3aS,4R,6aR)-6a-hydroxy-4-methyl-6-oxo-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate?
The InChIKey is WAVNYCOPPZFKCQ-ONOSFVFSSA-N. The full InChI is InChI=1S/C11H16O4/c1-7-6-8(12)11(14)5-3-4-10(7,11)9(13)15-2/h7,14H,3-6H2,1-2H3/t7-,10-,11+/m1/s1.
What are the key properties of methyl (3aS,4R,6aR)-6a-hydroxy-4-methyl-6-oxo-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate?
methyl (3aS,4R,6aR)-6a-hydroxy-4-methyl-6-oxo-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate has a molecular weight of 212.24 g/mol, XLogP of 0.67, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4R,6aR)-6a-hydroxy-4-methyl-6-oxo-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate is sourced from PubChem (CID 135005830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).