methyl (4Z,6S,8E,10E,13R)-6-hydroxy-11-methyl-15-oxo-8-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8,10-tetraene-5-carboxylate

C21H28O5 — CID 46938959

IUPACmethyl (4Z,6S,8E,10E,13R)-6-hydroxy-11-methyl-15-oxo-8-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8,10-tetraene-5-carboxylate
SMILESCOC(=O)/C1=C\CCC2=C[C@@H](C/C(C)=C/C=C(/C(C)C)C[C@@H]1O)OC2=O
InChIInChI=1S/C21H28O5/c1-13(2)15-9-8-14(3)10-17-11-16(20(23)26-17)6-5-7-18(19(22)12-15)21(24)25-4/h7-9,11,13,17,19,22H,5-6,10,12H2,1-4H3/b14-8+,15-9+,18-7-/t17-,19+/m1/s1
InChIKeyYQXSXPBPDWRFHK-LXIPXPQRSA-N
MW360.45 g/mol
LogP3.40
Rot. Bonds2

About methyl (4Z,6S,8E,10E,13R)-6-hydroxy-11-methyl-15-oxo-8-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8,10-tetraene-5-carboxylate

methyl (4Z,6S,8E,10E,13R)-6-hydroxy-11-methyl-15-oxo-8-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8,10-tetraene-5-carboxylate (PubChem CID 46938959) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is methyl (4Z,6S,8E,10E,13R)-6-hydroxy-11-methyl-15-oxo-8-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8,10-tetraene-5-carboxylate.

Molecular Properties

Compound Namemethyl (4Z,6S,8E,10E,13R)-6-hydroxy-11-methyl-15-oxo-8-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8,10-tetraene-5-carboxylate
PubChem CID46938959
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Namemethyl (4Z,6S,8E,10E,13R)-6-hydroxy-11-methyl-15-oxo-8-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8,10-tetraene-5-carboxylate
SMILESCOC(=O)/C1=C\CCC2=C[C@@H](C/C(C)=C/C=C(/C(C)C)C[C@@H]1O)OC2=O
InChIInChI=1S/C21H28O5/c1-13(2)15-9-8-14(3)10-17-11-16(20(23)26-17)6-5-7-18(19(22)12-15)21(24)25-4/h7-9,11,13,17,19,22H,5-6,10,12H2,1-4H3/b14-8+,15-9+,18-7-/t17-,19+/m1/s1
InChIKeyYQXSXPBPDWRFHK-LXIPXPQRSA-N
XLogP3.40
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (4Z,6S,8E,10E,13R)-6-hydroxy-11-methyl-15-oxo-8-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8,10-tetraene-5-carboxylate with MolForge

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Launch Full Analysis

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Frequently Asked Questions

What is the IUPAC name of methyl (4Z,6S,8E,10E,13R)-6-hydroxy-11-methyl-15-oxo-8-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8,10-tetraene-5-carboxylate?
The IUPAC name of methyl (4Z,6S,8E,10E,13R)-6-hydroxy-11-methyl-15-oxo-8-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8,10-tetraene-5-carboxylate (CID 46938959) is methyl (4Z,6S,8E,10E,13R)-6-hydroxy-11-methyl-15-oxo-8-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8,10-tetraene-5-carboxylate.
What is the SMILES notation for methyl (4Z,6S,8E,10E,13R)-6-hydroxy-11-methyl-15-oxo-8-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8,10-tetraene-5-carboxylate?
The canonical SMILES for methyl (4Z,6S,8E,10E,13R)-6-hydroxy-11-methyl-15-oxo-8-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8,10-tetraene-5-carboxylate is COC(=O)/C1=C\CCC2=C[C@@H](C/C(C)=C/C=C(/C(C)C)C[C@@H]1O)OC2=O.
What is the InChIKey of methyl (4Z,6S,8E,10E,13R)-6-hydroxy-11-methyl-15-oxo-8-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8,10-tetraene-5-carboxylate?
The InChIKey is YQXSXPBPDWRFHK-LXIPXPQRSA-N. The full InChI is InChI=1S/C21H28O5/c1-13(2)15-9-8-14(3)10-17-11-16(20(23)26-17)6-5-7-18(19(22)12-15)21(24)25-4/h7-9,11,13,17,19,22H,5-6,10,12H2,1-4H3/b14-8+,15-9+,18-7-/t17-,19+/m1/s1.
What are the key properties of methyl (4Z,6S,8E,10E,13R)-6-hydroxy-11-methyl-15-oxo-8-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8,10-tetraene-5-carboxylate?
methyl (4Z,6S,8E,10E,13R)-6-hydroxy-11-methyl-15-oxo-8-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8,10-tetraene-5-carboxylate has a molecular weight of 360.45 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z,6S,8E,10E,13R)-6-hydroxy-11-methyl-15-oxo-8-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8,10-tetraene-5-carboxylate is sourced from PubChem (CID 46938959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).