ethyl (13Z)-2,3,3a,4,5,6,7,8,9,10,11,12-dodecahydrocyclododeca[b]furan-13-carboxylate

C17H28O3 — CID 11708941

IUPACethyl (13Z)-2,3,3a,4,5,6,7,8,9,10,11,12-dodecahydrocyclododeca[b]furan-13-carboxylate
SMILESCCOC(=O)/C1=C2\OCCC2CCCCCCCCC1
InChIInChI=1S/C17H28O3/c1-2-19-17(18)15-11-9-7-5-3-4-6-8-10-14-12-13-20-16(14)15/h14H,2-13H2,1H3/b16-15-
InChIKeyMUUNNABDDWLNEV-NXVVXOECSA-N
MW280.41 g/mol
LogP4.36
Rot. Bonds2

About ethyl (13Z)-2,3,3a,4,5,6,7,8,9,10,11,12-dodecahydrocyclododeca[b]furan-13-carboxylate

ethyl (13Z)-2,3,3a,4,5,6,7,8,9,10,11,12-dodecahydrocyclododeca[b]furan-13-carboxylate (PubChem CID 11708941) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is ethyl (13Z)-2,3,3a,4,5,6,7,8,9,10,11,12-dodecahydrocyclododeca[b]furan-13-carboxylate.

Molecular Properties

Compound Nameethyl (13Z)-2,3,3a,4,5,6,7,8,9,10,11,12-dodecahydrocyclododeca[b]furan-13-carboxylate
PubChem CID11708941
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Nameethyl (13Z)-2,3,3a,4,5,6,7,8,9,10,11,12-dodecahydrocyclododeca[b]furan-13-carboxylate
SMILESCCOC(=O)/C1=C2\OCCC2CCCCCCCCC1
InChIInChI=1S/C17H28O3/c1-2-19-17(18)15-11-9-7-5-3-4-6-8-10-14-12-13-20-16(14)15/h14H,2-13H2,1H3/b16-15-
InChIKeyMUUNNABDDWLNEV-NXVVXOECSA-N
XLogP4.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl (13Z)-2,3,3a,4,5,6,7,8,9,10,11,12-dodecahydrocyclododeca[b]furan-13-carboxylate with MolForge

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Related Compounds

1-Cyclohexene-1-carboxylic acid, 2-ethyl-3,6,6-trimethyl-, ethyl ester
CID 175609
Cyclohexene-1,2-dicarboxylic acid, bis(2-ethylhexyl) ester
CID 94201
(2S)-2-[(2S,4S,6S)-4,6-dimethylnonan-2-yl]-3,4-dimethyl-2H-furan-5-one
CID 11737209
(5S,S)-5-methyl-3-(5-methylheptyl)furan-2(5H)-one
CID 16089942
(5S,S)-5-methyl-3-(6-methyloctyl)furan-2(5H)-one
CID 16090230
(5S,S)-5-methyl-3-(7-methylnonyl)furan-2(5H)-one
CID 16090231
1-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-, ethyl ester
CID 175173
methyl (2Z)-2-[(5R)-3,5-diethyl-5-[(2S)-2-ethyl-5-oxohexyl]furan-2-ylidene]acetate
CID 71451880
2-methyl-4-nonan-2-yl-2H-furan-5-one
CID 171356484
Capensifuranone
CID 21673749
methyl (5R)-2-methyl-5-propan-2-ylcyclopentene-1-carboxylate
CID 11275401
(5S,S)-5-methyl-3-(4-methylhexyl)furan-2(5H)-one
CID 16090238

Frequently Asked Questions

What is the IUPAC name of ethyl (13Z)-2,3,3a,4,5,6,7,8,9,10,11,12-dodecahydrocyclododeca[b]furan-13-carboxylate?
The IUPAC name of ethyl (13Z)-2,3,3a,4,5,6,7,8,9,10,11,12-dodecahydrocyclododeca[b]furan-13-carboxylate (CID 11708941) is ethyl (13Z)-2,3,3a,4,5,6,7,8,9,10,11,12-dodecahydrocyclododeca[b]furan-13-carboxylate.
What is the SMILES notation for ethyl (13Z)-2,3,3a,4,5,6,7,8,9,10,11,12-dodecahydrocyclododeca[b]furan-13-carboxylate?
The canonical SMILES for ethyl (13Z)-2,3,3a,4,5,6,7,8,9,10,11,12-dodecahydrocyclododeca[b]furan-13-carboxylate is CCOC(=O)/C1=C2\OCCC2CCCCCCCCC1.
What is the InChIKey of ethyl (13Z)-2,3,3a,4,5,6,7,8,9,10,11,12-dodecahydrocyclododeca[b]furan-13-carboxylate?
The InChIKey is MUUNNABDDWLNEV-NXVVXOECSA-N. The full InChI is InChI=1S/C17H28O3/c1-2-19-17(18)15-11-9-7-5-3-4-6-8-10-14-12-13-20-16(14)15/h14H,2-13H2,1H3/b16-15-.
What are the key properties of ethyl (13Z)-2,3,3a,4,5,6,7,8,9,10,11,12-dodecahydrocyclododeca[b]furan-13-carboxylate?
ethyl (13Z)-2,3,3a,4,5,6,7,8,9,10,11,12-dodecahydrocyclododeca[b]furan-13-carboxylate has a molecular weight of 280.41 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (13Z)-2,3,3a,4,5,6,7,8,9,10,11,12-dodecahydrocyclododeca[b]furan-13-carboxylate is sourced from PubChem (CID 11708941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).