[(1R,4S,5R,9R,10S,13R)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecan-5-yl]methyl acetate

C22H32O5 — CID 57393093

IUPAC[(1R,4S,5R,9R,10S,13R)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecan-5-yl]methyl acetate
SMILESC=C1C(=O)O[C@@]23CC[C@@H]4[C@](C)(COC(C)=O)CCC[C@@]4(C)[C@@H]2CC[C@@]1(O)C3
InChIInChI=1S/C22H32O5/c1-14-18(24)27-22-11-7-16-19(3,13-26-15(2)23)8-5-9-20(16,4)17(22)6-10-21(14,25)12-22/h16-17,25H,1,5-13H2,2-4H3/t16-,17+,19+,20-,21-,22-/m1/s1
InChIKeyHGDSIAYXZQXILB-WARFRTFCSA-N
MW376.49 g/mol
LogP3.54
Rot. Bonds2

About [(1R,4S,5R,9R,10S,13R)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecan-5-yl]methyl acetate

[(1R,4S,5R,9R,10S,13R)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecan-5-yl]methyl acetate (PubChem CID 57393093) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is [(1R,4S,5R,9R,10S,13R)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecan-5-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,4S,5R,9R,10S,13R)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecan-5-yl]methyl acetate
PubChem CID57393093
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name[(1R,4S,5R,9R,10S,13R)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecan-5-yl]methyl acetate
SMILESC=C1C(=O)O[C@@]23CC[C@@H]4[C@](C)(COC(C)=O)CCC[C@@]4(C)[C@@H]2CC[C@@]1(O)C3
InChIInChI=1S/C22H32O5/c1-14-18(24)27-22-11-7-16-19(3,13-26-15(2)23)8-5-9-20(16,4)17(22)6-10-21(14,25)12-22/h16-17,25H,1,5-13H2,2-4H3/t16-,17+,19+,20-,21-,22-/m1/s1
InChIKeyHGDSIAYXZQXILB-WARFRTFCSA-N
XLogP3.54
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R,4S,5R,9R,10S,13R)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecan-5-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,4S,5R,9R,10S,13R)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecan-5-yl]methyl acetate?
The IUPAC name of [(1R,4S,5R,9R,10S,13R)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecan-5-yl]methyl acetate (CID 57393093) is [(1R,4S,5R,9R,10S,13R)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecan-5-yl]methyl acetate.
What is the SMILES notation for [(1R,4S,5R,9R,10S,13R)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecan-5-yl]methyl acetate?
The canonical SMILES for [(1R,4S,5R,9R,10S,13R)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecan-5-yl]methyl acetate is C=C1C(=O)O[C@@]23CC[C@@H]4[C@](C)(COC(C)=O)CCC[C@@]4(C)[C@@H]2CC[C@@]1(O)C3.
What is the InChIKey of [(1R,4S,5R,9R,10S,13R)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecan-5-yl]methyl acetate?
The InChIKey is HGDSIAYXZQXILB-WARFRTFCSA-N. The full InChI is InChI=1S/C22H32O5/c1-14-18(24)27-22-11-7-16-19(3,13-26-15(2)23)8-5-9-20(16,4)17(22)6-10-21(14,25)12-22/h16-17,25H,1,5-13H2,2-4H3/t16-,17+,19+,20-,21-,22-/m1/s1.
What are the key properties of [(1R,4S,5R,9R,10S,13R)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecan-5-yl]methyl acetate?
[(1R,4S,5R,9R,10S,13R)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecan-5-yl]methyl acetate has a molecular weight of 376.49 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,5R,9R,10S,13R)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecan-5-yl]methyl acetate is sourced from PubChem (CID 57393093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).