methyl (13Z)-3-hydroxy-2-oxo-5,6,7,8,9,10,11,12-octahydro-4H-cyclododeca[b]furan-13-carboxylate

C16H22O5 — CID 101085405

IUPACmethyl (13Z)-3-hydroxy-2-oxo-5,6,7,8,9,10,11,12-octahydro-4H-cyclododeca[b]furan-13-carboxylate
SMILESCOC(=O)/C1=C2\OC(=O)C(O)=C2CCCCCCCCC1
InChIInChI=1S/C16H22O5/c1-20-15(18)12-10-8-6-4-2-3-5-7-9-11-13(17)16(19)21-14(11)12/h17H,2-10H2,1H3/b14-12-
InChIKeyWHDOOINQPQEESR-OWBHPGMISA-N
MW294.35 g/mol
LogP3.31
Rot. Bonds1

About methyl (13Z)-3-hydroxy-2-oxo-5,6,7,8,9,10,11,12-octahydro-4H-cyclododeca[b]furan-13-carboxylate

methyl (13Z)-3-hydroxy-2-oxo-5,6,7,8,9,10,11,12-octahydro-4H-cyclododeca[b]furan-13-carboxylate (PubChem CID 101085405) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is methyl (13Z)-3-hydroxy-2-oxo-5,6,7,8,9,10,11,12-octahydro-4H-cyclododeca[b]furan-13-carboxylate.

Molecular Properties

Compound Namemethyl (13Z)-3-hydroxy-2-oxo-5,6,7,8,9,10,11,12-octahydro-4H-cyclododeca[b]furan-13-carboxylate
PubChem CID101085405
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Namemethyl (13Z)-3-hydroxy-2-oxo-5,6,7,8,9,10,11,12-octahydro-4H-cyclododeca[b]furan-13-carboxylate
SMILESCOC(=O)/C1=C2\OC(=O)C(O)=C2CCCCCCCCC1
InChIInChI=1S/C16H22O5/c1-20-15(18)12-10-8-6-4-2-3-5-7-9-11-13(17)16(19)21-14(11)12/h17H,2-10H2,1H3/b14-12-
InChIKeyWHDOOINQPQEESR-OWBHPGMISA-N
XLogP3.31
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (13Z)-3-hydroxy-2-oxo-5,6,7,8,9,10,11,12-octahydro-4H-cyclododeca[b]furan-13-carboxylate?
The IUPAC name of methyl (13Z)-3-hydroxy-2-oxo-5,6,7,8,9,10,11,12-octahydro-4H-cyclododeca[b]furan-13-carboxylate (CID 101085405) is methyl (13Z)-3-hydroxy-2-oxo-5,6,7,8,9,10,11,12-octahydro-4H-cyclododeca[b]furan-13-carboxylate.
What is the SMILES notation for methyl (13Z)-3-hydroxy-2-oxo-5,6,7,8,9,10,11,12-octahydro-4H-cyclododeca[b]furan-13-carboxylate?
The canonical SMILES for methyl (13Z)-3-hydroxy-2-oxo-5,6,7,8,9,10,11,12-octahydro-4H-cyclododeca[b]furan-13-carboxylate is COC(=O)/C1=C2\OC(=O)C(O)=C2CCCCCCCCC1.
What is the InChIKey of methyl (13Z)-3-hydroxy-2-oxo-5,6,7,8,9,10,11,12-octahydro-4H-cyclododeca[b]furan-13-carboxylate?
The InChIKey is WHDOOINQPQEESR-OWBHPGMISA-N. The full InChI is InChI=1S/C16H22O5/c1-20-15(18)12-10-8-6-4-2-3-5-7-9-11-13(17)16(19)21-14(11)12/h17H,2-10H2,1H3/b14-12-.
What are the key properties of methyl (13Z)-3-hydroxy-2-oxo-5,6,7,8,9,10,11,12-octahydro-4H-cyclododeca[b]furan-13-carboxylate?
methyl (13Z)-3-hydroxy-2-oxo-5,6,7,8,9,10,11,12-octahydro-4H-cyclododeca[b]furan-13-carboxylate has a molecular weight of 294.35 g/mol, XLogP of 3.31, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (13Z)-3-hydroxy-2-oxo-5,6,7,8,9,10,11,12-octahydro-4H-cyclododeca[b]furan-13-carboxylate is sourced from PubChem (CID 101085405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).