ethyl (1S,3aS,4R,6aS)-4-hydroxy-4-methyl-2,3,3a,5,6,6a-hexahydro-1H-pentalene-1-carboxylate

C12H20O3 — CID 66679669

IUPACethyl (1S,3aS,4R,6aS)-4-hydroxy-4-methyl-2,3,3a,5,6,6a-hexahydro-1H-pentalene-1-carboxylate
SMILESCCOC(=O)[C@H]1CC[C@H]2[C@@H]1CC[C@@]2(C)O
InChIInChI=1S/C12H20O3/c1-3-15-11(13)9-4-5-10-8(9)6-7-12(10,2)14/h8-10,14H,3-7H2,1-2H3/t8-,9+,10+,12-/m1/s1
InChIKeyWHAYXVYOAFFSQM-FYLLDIAZSA-N
MW212.29 g/mol
LogP1.74
Rot. Bonds2

About ethyl (1S,3aS,4R,6aS)-4-hydroxy-4-methyl-2,3,3a,5,6,6a-hexahydro-1H-pentalene-1-carboxylate

ethyl (1S,3aS,4R,6aS)-4-hydroxy-4-methyl-2,3,3a,5,6,6a-hexahydro-1H-pentalene-1-carboxylate (PubChem CID 66679669) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is ethyl (1S,3aS,4R,6aS)-4-hydroxy-4-methyl-2,3,3a,5,6,6a-hexahydro-1H-pentalene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3aS,4R,6aS)-4-hydroxy-4-methyl-2,3,3a,5,6,6a-hexahydro-1H-pentalene-1-carboxylate
PubChem CID66679669
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nameethyl (1S,3aS,4R,6aS)-4-hydroxy-4-methyl-2,3,3a,5,6,6a-hexahydro-1H-pentalene-1-carboxylate
SMILESCCOC(=O)[C@H]1CC[C@H]2[C@@H]1CC[C@@]2(C)O
InChIInChI=1S/C12H20O3/c1-3-15-11(13)9-4-5-10-8(9)6-7-12(10,2)14/h8-10,14H,3-7H2,1-2H3/t8-,9+,10+,12-/m1/s1
InChIKeyWHAYXVYOAFFSQM-FYLLDIAZSA-N
XLogP1.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3aS,4R,6aS)-4-hydroxy-4-methyl-2,3,3a,5,6,6a-hexahydro-1H-pentalene-1-carboxylate?
The IUPAC name of ethyl (1S,3aS,4R,6aS)-4-hydroxy-4-methyl-2,3,3a,5,6,6a-hexahydro-1H-pentalene-1-carboxylate (CID 66679669) is ethyl (1S,3aS,4R,6aS)-4-hydroxy-4-methyl-2,3,3a,5,6,6a-hexahydro-1H-pentalene-1-carboxylate.
What is the SMILES notation for ethyl (1S,3aS,4R,6aS)-4-hydroxy-4-methyl-2,3,3a,5,6,6a-hexahydro-1H-pentalene-1-carboxylate?
The canonical SMILES for ethyl (1S,3aS,4R,6aS)-4-hydroxy-4-methyl-2,3,3a,5,6,6a-hexahydro-1H-pentalene-1-carboxylate is CCOC(=O)[C@H]1CC[C@H]2[C@@H]1CC[C@@]2(C)O.
What is the InChIKey of ethyl (1S,3aS,4R,6aS)-4-hydroxy-4-methyl-2,3,3a,5,6,6a-hexahydro-1H-pentalene-1-carboxylate?
The InChIKey is WHAYXVYOAFFSQM-FYLLDIAZSA-N. The full InChI is InChI=1S/C12H20O3/c1-3-15-11(13)9-4-5-10-8(9)6-7-12(10,2)14/h8-10,14H,3-7H2,1-2H3/t8-,9+,10+,12-/m1/s1.
What are the key properties of ethyl (1S,3aS,4R,6aS)-4-hydroxy-4-methyl-2,3,3a,5,6,6a-hexahydro-1H-pentalene-1-carboxylate?
ethyl (1S,3aS,4R,6aS)-4-hydroxy-4-methyl-2,3,3a,5,6,6a-hexahydro-1H-pentalene-1-carboxylate has a molecular weight of 212.29 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3aS,4R,6aS)-4-hydroxy-4-methyl-2,3,3a,5,6,6a-hexahydro-1H-pentalene-1-carboxylate is sourced from PubChem (CID 66679669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).