tert-butyl (1S,3aR,6aR)-6a-hydroxy-3a-methyl-4-oxo-2,3,5,6-tetrahydro-1H-pentalene-1-carboxylate

C14H22O4 — CID 102481031

IUPACtert-butyl (1S,3aR,6aR)-6a-hydroxy-3a-methyl-4-oxo-2,3,5,6-tetrahydro-1H-pentalene-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CC[C@@]2(C)C(=O)CC[C@@]12O
InChIInChI=1S/C14H22O4/c1-12(2,3)18-11(16)9-5-7-13(4)10(15)6-8-14(9,13)17/h9,17H,5-8H2,1-4H3/t9-,13+,14-/m1/s1
InChIKeyYPEONJSNPAHPQI-BIGNPOOSSA-N
MW254.33 g/mol
LogP1.84
Rot. Bonds1

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

tert-butyl (1S,3aR,6aR)-6a-hydroxy-3a-methyl-4-oxo-2,3,5,6-tetrahydro-1H-pentalene-1-carboxylate (PubChem CID 102481031) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is tert-butyl (1S,3aR,6aR)-6a-hydroxy-3a-methyl-4-oxo-2,3,5,6-tetrahydro-1H-pentalene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,3aR,6aR)-6a-hydroxy-3a-methyl-4-oxo-2,3,5,6-tetrahydro-1H-pentalene-1-carboxylate
PubChem CID102481031
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Nametert-butyl (1S,3aR,6aR)-6a-hydroxy-3a-methyl-4-oxo-2,3,5,6-tetrahydro-1H-pentalene-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CC[C@@]2(C)C(=O)CC[C@@]12O
InChIInChI=1S/C14H22O4/c1-12(2,3)18-11(16)9-5-7-13(4)10(15)6-8-14(9,13)17/h9,17H,5-8H2,1-4H3/t9-,13+,14-/m1/s1
InChIKeyYPEONJSNPAHPQI-BIGNPOOSSA-N
XLogP1.84
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,3aR,6aR)-6a-hydroxy-3a-methyl-4-oxo-2,3,5,6-tetrahydro-1H-pentalene-1-carboxylate?
The IUPAC name of tert-butyl (1S,3aR,6aR)-6a-hydroxy-3a-methyl-4-oxo-2,3,5,6-tetrahydro-1H-pentalene-1-carboxylate (CID 102481031) is tert-butyl (1S,3aR,6aR)-6a-hydroxy-3a-methyl-4-oxo-2,3,5,6-tetrahydro-1H-pentalene-1-carboxylate.
What is the SMILES notation for tert-butyl (1S,3aR,6aR)-6a-hydroxy-3a-methyl-4-oxo-2,3,5,6-tetrahydro-1H-pentalene-1-carboxylate?
The canonical SMILES for tert-butyl (1S,3aR,6aR)-6a-hydroxy-3a-methyl-4-oxo-2,3,5,6-tetrahydro-1H-pentalene-1-carboxylate is CC(C)(C)OC(=O)[C@H]1CC[C@@]2(C)C(=O)CC[C@@]12O.
What is the InChIKey of tert-butyl (1S,3aR,6aR)-6a-hydroxy-3a-methyl-4-oxo-2,3,5,6-tetrahydro-1H-pentalene-1-carboxylate?
The InChIKey is YPEONJSNPAHPQI-BIGNPOOSSA-N. The full InChI is InChI=1S/C14H22O4/c1-12(2,3)18-11(16)9-5-7-13(4)10(15)6-8-14(9,13)17/h9,17H,5-8H2,1-4H3/t9-,13+,14-/m1/s1.
What are the key properties of tert-butyl (1S,3aR,6aR)-6a-hydroxy-3a-methyl-4-oxo-2,3,5,6-tetrahydro-1H-pentalene-1-carboxylate?
tert-butyl (1S,3aR,6aR)-6a-hydroxy-3a-methyl-4-oxo-2,3,5,6-tetrahydro-1H-pentalene-1-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 1.84, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,3aR,6aR)-6a-hydroxy-3a-methyl-4-oxo-2,3,5,6-tetrahydro-1H-pentalene-1-carboxylate is sourced from PubChem (CID 102481031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).