ethyl 2-[(3aS,6aR)-2,2-dimethyl-5-oxo-3,4,6,6a-tetrahydro-1H-pentalen-3a-yl]acetate

C14H22O3 — CID 24754359

IUPACethyl 2-[(3aS,6aR)-2,2-dimethyl-5-oxo-3,4,6,6a-tetrahydro-1H-pentalen-3a-yl]acetate
SMILESCCOC(=O)C[C@]12CC(=O)C[C@H]1CC(C)(C)C2
InChIInChI=1S/C14H22O3/c1-4-17-12(16)8-14-7-11(15)5-10(14)6-13(2,3)9-14/h10H,4-9H2,1-3H3/t10-,14-/m0/s1
InChIKeySULZRLOCSPKDNZ-HZMBPMFUSA-N
MW238.33 g/mol
LogP2.73
Rot. Bonds3

About ethyl 2-[(3aS,6aR)-2,2-dimethyl-5-oxo-3,4,6,6a-tetrahydro-1H-pentalen-3a-yl]acetate

ethyl 2-[(3aS,6aR)-2,2-dimethyl-5-oxo-3,4,6,6a-tetrahydro-1H-pentalen-3a-yl]acetate (PubChem CID 24754359) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is ethyl 2-[(3aS,6aR)-2,2-dimethyl-5-oxo-3,4,6,6a-tetrahydro-1H-pentalen-3a-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3aS,6aR)-2,2-dimethyl-5-oxo-3,4,6,6a-tetrahydro-1H-pentalen-3a-yl]acetate
PubChem CID24754359
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Nameethyl 2-[(3aS,6aR)-2,2-dimethyl-5-oxo-3,4,6,6a-tetrahydro-1H-pentalen-3a-yl]acetate
SMILESCCOC(=O)C[C@]12CC(=O)C[C@H]1CC(C)(C)C2
InChIInChI=1S/C14H22O3/c1-4-17-12(16)8-14-7-11(15)5-10(14)6-13(2,3)9-14/h10H,4-9H2,1-3H3/t10-,14-/m0/s1
InChIKeySULZRLOCSPKDNZ-HZMBPMFUSA-N
XLogP2.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2-[(3aS,6aR)-2,2-dimethyl-5-oxo-3,4,6,6a-tetrahydro-1H-pentalen-3a-yl]acetate with MolForge

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Related Compounds

Propyl 3-oxo-2-pentylcyclopentaneacetate
CID 11184378
Prohydrojasmon
CID 20056433
(2AS,4AS,6R,9AS,9BR)-3,3,6-Trimethyldecahydro-2-oxacycloocta[CD]pentalene-1,5-dione
CID 10911945
methyl (3aS,5R,9S,9aR)-2,2,5-trimethyl-4-oxo-3,3a,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-9-carboxylate
CID 163037433
(3aS,5R,9S,9aS)-2,2,5-trimethyl-4-oxo-3,3a,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-9-carboxylic acid
CID 163104310
Dimethyl 3-(2-methoxy-2-oxoethyl)-4-oxo-2,3,3a,5,6,6a-hexahydropentalene-1,1-dicarboxylate
CID 13718204
methyl 2-[(1R)-1,2-dimethyl-3-oxocyclopentyl]acetate
CID 162420345
methyl 2-[(1S)-1,2-dimethyl-3-oxocyclopentyl]acetate
CID 162420346
diethyl 5-oxohexahydropentalene-2,2(1H)-dicarboxylate
CID 15647195
methyl (1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate
CID 21674543
Propyl 2-(2-butyl-4-oxocyclopentyl)acetate
CID 21713517
(1S,3aR,4R,6aS)-6a-methyl-1-(3-oxobutyl)-4-propan-2-yl-3a,4,5,6-tetrahydro-1H-cyclopenta[c]furan-3-one
CID 44512746

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3aS,6aR)-2,2-dimethyl-5-oxo-3,4,6,6a-tetrahydro-1H-pentalen-3a-yl]acetate?
The IUPAC name of ethyl 2-[(3aS,6aR)-2,2-dimethyl-5-oxo-3,4,6,6a-tetrahydro-1H-pentalen-3a-yl]acetate (CID 24754359) is ethyl 2-[(3aS,6aR)-2,2-dimethyl-5-oxo-3,4,6,6a-tetrahydro-1H-pentalen-3a-yl]acetate.
What is the SMILES notation for ethyl 2-[(3aS,6aR)-2,2-dimethyl-5-oxo-3,4,6,6a-tetrahydro-1H-pentalen-3a-yl]acetate?
The canonical SMILES for ethyl 2-[(3aS,6aR)-2,2-dimethyl-5-oxo-3,4,6,6a-tetrahydro-1H-pentalen-3a-yl]acetate is CCOC(=O)C[C@]12CC(=O)C[C@H]1CC(C)(C)C2.
What is the InChIKey of ethyl 2-[(3aS,6aR)-2,2-dimethyl-5-oxo-3,4,6,6a-tetrahydro-1H-pentalen-3a-yl]acetate?
The InChIKey is SULZRLOCSPKDNZ-HZMBPMFUSA-N. The full InChI is InChI=1S/C14H22O3/c1-4-17-12(16)8-14-7-11(15)5-10(14)6-13(2,3)9-14/h10H,4-9H2,1-3H3/t10-,14-/m0/s1.
What are the key properties of ethyl 2-[(3aS,6aR)-2,2-dimethyl-5-oxo-3,4,6,6a-tetrahydro-1H-pentalen-3a-yl]acetate?
ethyl 2-[(3aS,6aR)-2,2-dimethyl-5-oxo-3,4,6,6a-tetrahydro-1H-pentalen-3a-yl]acetate has a molecular weight of 238.33 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3aS,6aR)-2,2-dimethyl-5-oxo-3,4,6,6a-tetrahydro-1H-pentalen-3a-yl]acetate is sourced from PubChem (CID 24754359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).