ethyl 2-[(1R,3aR,6aR)-3a-hydroxy-5,5,6a-trimethyl-2-oxo-1,3,4,6-tetrahydropentalen-1-yl]acetate

C15H24O4 — CID 10378348

IUPACethyl 2-[(1R,3aR,6aR)-3a-hydroxy-5,5,6a-trimethyl-2-oxo-1,3,4,6-tetrahydropentalen-1-yl]acetate
SMILESCCOC(=O)C[C@H]1C(=O)C[C@]2(O)CC(C)(C)C[C@]12C
InChIInChI=1S/C15H24O4/c1-5-19-12(17)6-10-11(16)7-15(18)9-13(2,3)8-14(10,15)4/h10,18H,5-9H2,1-4H3/t10-,14+,15-/m0/s1
InChIKeyMFLFFRPGVFSFKG-VQISRLSMSA-N
MW268.35 g/mol
LogP2.09
Rot. Bonds3

About ethyl 2-[(1R,3aR,6aR)-3a-hydroxy-5,5,6a-trimethyl-2-oxo-1,3,4,6-tetrahydropentalen-1-yl]acetate

ethyl 2-[(1R,3aR,6aR)-3a-hydroxy-5,5,6a-trimethyl-2-oxo-1,3,4,6-tetrahydropentalen-1-yl]acetate (PubChem CID 10378348) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is ethyl 2-[(1R,3aR,6aR)-3a-hydroxy-5,5,6a-trimethyl-2-oxo-1,3,4,6-tetrahydropentalen-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,3aR,6aR)-3a-hydroxy-5,5,6a-trimethyl-2-oxo-1,3,4,6-tetrahydropentalen-1-yl]acetate
PubChem CID10378348
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Nameethyl 2-[(1R,3aR,6aR)-3a-hydroxy-5,5,6a-trimethyl-2-oxo-1,3,4,6-tetrahydropentalen-1-yl]acetate
SMILESCCOC(=O)C[C@H]1C(=O)C[C@]2(O)CC(C)(C)C[C@]12C
InChIInChI=1S/C15H24O4/c1-5-19-12(17)6-10-11(16)7-15(18)9-13(2,3)8-14(10,15)4/h10,18H,5-9H2,1-4H3/t10-,14+,15-/m0/s1
InChIKeyMFLFFRPGVFSFKG-VQISRLSMSA-N
XLogP2.09
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[(1R,3aR,6aR)-3a-hydroxy-5,5,6a-trimethyl-2-oxo-1,3,4,6-tetrahydropentalen-1-yl]acetate with MolForge

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Related Compounds

ethyl (3aR,6aR)-6a-hydroxy-6-oxo-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate
CID 10632316
ethyl (1R,3aR,6aS)-6a-hydroxy-1-methyl-1,2,3,4,5,6-hexahydropentalene-3a-carboxylate
CID 15807768
henrylactone F
CID 72714494
methyl (3aR,4R,6aR)-6a-hydroxy-4-methyl-6-oxo-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate
CID 44473764
(1S,5S,8S,9S,10R)-8-hydroxy-9-(hydroxymethyl)-5,9,10-trimethyl-4-oxatricyclo[6.3.0.01,5]undecane-3,11-dione
CID 72205780
tert-butyl (1S,3aR,6aR)-6a-hydroxy-3a-methyl-4-oxo-2,3,5,6-tetrahydro-1H-pentalene-1-carboxylate
CID 102481031
ethyl (3aS,5R,6aS)-5-butoxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate
CID 134974869
methyl (3aS,4R,6aR)-6a-hydroxy-4-methyl-6-oxo-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate
CID 135005830
ethyl (1S,3aR,6aS)-6a-hydroxy-1-methyl-1,2,3,4,5,6-hexahydropentalen-5-ylium-3a-carboxylate
CID 135009186
(5R,7S,8S)-4,4-dimethyl-8-propan-2-yloxycarbonyl-1-oxaspiro[4.4]nonane-7-carboxylic acid
CID 138984766
ethyl (4R)-6a-(2-hydroxypropan-2-yl)-4-methyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-3a-carboxylate
CID 162416829
methyl 2-[(1R,3aR,6aS)-1-methoxy-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]acetate
CID 10242806

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,3aR,6aR)-3a-hydroxy-5,5,6a-trimethyl-2-oxo-1,3,4,6-tetrahydropentalen-1-yl]acetate?
The IUPAC name of ethyl 2-[(1R,3aR,6aR)-3a-hydroxy-5,5,6a-trimethyl-2-oxo-1,3,4,6-tetrahydropentalen-1-yl]acetate (CID 10378348) is ethyl 2-[(1R,3aR,6aR)-3a-hydroxy-5,5,6a-trimethyl-2-oxo-1,3,4,6-tetrahydropentalen-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(1R,3aR,6aR)-3a-hydroxy-5,5,6a-trimethyl-2-oxo-1,3,4,6-tetrahydropentalen-1-yl]acetate?
The canonical SMILES for ethyl 2-[(1R,3aR,6aR)-3a-hydroxy-5,5,6a-trimethyl-2-oxo-1,3,4,6-tetrahydropentalen-1-yl]acetate is CCOC(=O)C[C@H]1C(=O)C[C@]2(O)CC(C)(C)C[C@]12C.
What is the InChIKey of ethyl 2-[(1R,3aR,6aR)-3a-hydroxy-5,5,6a-trimethyl-2-oxo-1,3,4,6-tetrahydropentalen-1-yl]acetate?
The InChIKey is MFLFFRPGVFSFKG-VQISRLSMSA-N. The full InChI is InChI=1S/C15H24O4/c1-5-19-12(17)6-10-11(16)7-15(18)9-13(2,3)8-14(10,15)4/h10,18H,5-9H2,1-4H3/t10-,14+,15-/m0/s1.
What are the key properties of ethyl 2-[(1R,3aR,6aR)-3a-hydroxy-5,5,6a-trimethyl-2-oxo-1,3,4,6-tetrahydropentalen-1-yl]acetate?
ethyl 2-[(1R,3aR,6aR)-3a-hydroxy-5,5,6a-trimethyl-2-oxo-1,3,4,6-tetrahydropentalen-1-yl]acetate has a molecular weight of 268.35 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,3aR,6aR)-3a-hydroxy-5,5,6a-trimethyl-2-oxo-1,3,4,6-tetrahydropentalen-1-yl]acetate is sourced from PubChem (CID 10378348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).