ethyl (6S)-2-hydroxy-5,5-dimethyl-6-[(2R)-5-oxo-2H-furan-2-yl]cyclohexene-1-carboxylate

C15H20O5 — CID 139092585

IUPACethyl (6S)-2-hydroxy-5,5-dimethyl-6-[(2R)-5-oxo-2H-furan-2-yl]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(O)CCC(C)(C)[C@@H]1[C@H]1C=CC(=O)O1
InChIInChI=1S/C15H20O5/c1-4-19-14(18)12-9(16)7-8-15(2,3)13(12)10-5-6-11(17)20-10/h5-6,10,13,16H,4,7-8H2,1-3H3/t10-,13-/m1/s1
InChIKeyCZIOBRLYFWHQLL-ZWNOBZJWSA-N
MW280.32 g/mol
LogP2.28
Rot. Bonds3

About ethyl (6S)-2-hydroxy-5,5-dimethyl-6-[(2R)-5-oxo-2H-furan-2-yl]cyclohexene-1-carboxylate

ethyl (6S)-2-hydroxy-5,5-dimethyl-6-[(2R)-5-oxo-2H-furan-2-yl]cyclohexene-1-carboxylate (PubChem CID 139092585) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is ethyl (6S)-2-hydroxy-5,5-dimethyl-6-[(2R)-5-oxo-2H-furan-2-yl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-2-hydroxy-5,5-dimethyl-6-[(2R)-5-oxo-2H-furan-2-yl]cyclohexene-1-carboxylate
PubChem CID139092585
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Nameethyl (6S)-2-hydroxy-5,5-dimethyl-6-[(2R)-5-oxo-2H-furan-2-yl]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(O)CCC(C)(C)[C@@H]1[C@H]1C=CC(=O)O1
InChIInChI=1S/C15H20O5/c1-4-19-14(18)12-9(16)7-8-15(2,3)13(12)10-5-6-11(17)20-10/h5-6,10,13,16H,4,7-8H2,1-3H3/t10-,13-/m1/s1
InChIKeyCZIOBRLYFWHQLL-ZWNOBZJWSA-N
XLogP2.28
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (6S)-2-hydroxy-5,5-dimethyl-6-[(2R)-5-oxo-2H-furan-2-yl]cyclohexene-1-carboxylate with MolForge

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Related Compounds

Deacetylovatifolin
CID 11108215
(3aS,6E,10E,14E,15aS)-2,3,3a,4,5,8,9,12,13,15a-Decahydro-6,14-dimethyl-3-methylene-2-oxocyclotetradeca(b)furan-10-carboxylic acid
CID 6475569
(7Z)-Lobohedleolide
CID 6475568
(3aR,6E,10Z,14E,15aR)-6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylic acid
CID 5352100
Kericembrenolide D
CID 10317290
sarcophytonolides E
CID 11652681
Cespitularin O
CID 16083141
Anisomelic acid
CID 5358705
Pycnolide
CID 11953938
(3S,3As,6Z,10E,11aS)-3,10-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6-carboxylic acid
CID 98050906
6,7-Dimethyl-4-methylene-3-oxo-1,3,4,7,7a,9a-hexahydropentaleno(1,6a-c)pyran-9-carboxylic acid
CID 286636
[(3S,7R,8R,9E,12S)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 2,2-dimethylbutanoate
CID 168291320

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-2-hydroxy-5,5-dimethyl-6-[(2R)-5-oxo-2H-furan-2-yl]cyclohexene-1-carboxylate?
The IUPAC name of ethyl (6S)-2-hydroxy-5,5-dimethyl-6-[(2R)-5-oxo-2H-furan-2-yl]cyclohexene-1-carboxylate (CID 139092585) is ethyl (6S)-2-hydroxy-5,5-dimethyl-6-[(2R)-5-oxo-2H-furan-2-yl]cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl (6S)-2-hydroxy-5,5-dimethyl-6-[(2R)-5-oxo-2H-furan-2-yl]cyclohexene-1-carboxylate?
The canonical SMILES for ethyl (6S)-2-hydroxy-5,5-dimethyl-6-[(2R)-5-oxo-2H-furan-2-yl]cyclohexene-1-carboxylate is CCOC(=O)C1=C(O)CCC(C)(C)[C@@H]1[C@H]1C=CC(=O)O1.
What is the InChIKey of ethyl (6S)-2-hydroxy-5,5-dimethyl-6-[(2R)-5-oxo-2H-furan-2-yl]cyclohexene-1-carboxylate?
The InChIKey is CZIOBRLYFWHQLL-ZWNOBZJWSA-N. The full InChI is InChI=1S/C15H20O5/c1-4-19-14(18)12-9(16)7-8-15(2,3)13(12)10-5-6-11(17)20-10/h5-6,10,13,16H,4,7-8H2,1-3H3/t10-,13-/m1/s1.
What are the key properties of ethyl (6S)-2-hydroxy-5,5-dimethyl-6-[(2R)-5-oxo-2H-furan-2-yl]cyclohexene-1-carboxylate?
ethyl (6S)-2-hydroxy-5,5-dimethyl-6-[(2R)-5-oxo-2H-furan-2-yl]cyclohexene-1-carboxylate has a molecular weight of 280.32 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-2-hydroxy-5,5-dimethyl-6-[(2R)-5-oxo-2H-furan-2-yl]cyclohexene-1-carboxylate is sourced from PubChem (CID 139092585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).