[(1S,2R,4R,8R,10R,12S,14R)-14-hydroxy-7-methyl-11-methylidene-6-oxo-5,13,15-trioxatetracyclo[10.2.1.02,10.04,8]pentadecan-2-yl]methyl acetate

C17H22O7 — CID 23255791

IUPAC[(1S,2R,4R,8R,10R,12S,14R)-14-hydroxy-7-methyl-11-methylidene-6-oxo-5,13,15-trioxatetracyclo[10.2.1.02,10.04,8]pentadecan-2-yl]methyl acetate
SMILESC=C1[C@@H]2O[C@@H](O)[C@@H](O2)[C@]2(COC(C)=O)C[C@H]3OC(=O)C(C)[C@H]3C[C@@H]12
InChIInChI=1S/C17H22O7/c1-7-10-4-11-8(2)16-23-13(15(20)24-16)17(11,6-21-9(3)18)5-12(10)22-14(7)19/h7,10-13,15-16,20H,2,4-6H2,1,3H3/t7?,10-,11+,12-,13-,15-,16+,17+/m1/s1
InChIKeyCQFYGPYYWAUKKU-SGLOJANRSA-N
MW338.36 g/mol
LogP0.75
Rot. Bonds2

About [(1S,2R,4R,8R,10R,12S,14R)-14-hydroxy-7-methyl-11-methylidene-6-oxo-5,13,15-trioxatetracyclo[10.2.1.02,10.04,8]pentadecan-2-yl]methyl acetate

[(1S,2R,4R,8R,10R,12S,14R)-14-hydroxy-7-methyl-11-methylidene-6-oxo-5,13,15-trioxatetracyclo[10.2.1.02,10.04,8]pentadecan-2-yl]methyl acetate (PubChem CID 23255791) has the molecular formula C17H22O7 and a molecular weight of 338.36 g/mol. Its IUPAC name is [(1S,2R,4R,8R,10R,12S,14R)-14-hydroxy-7-methyl-11-methylidene-6-oxo-5,13,15-trioxatetracyclo[10.2.1.02,10.04,8]pentadecan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,2R,4R,8R,10R,12S,14R)-14-hydroxy-7-methyl-11-methylidene-6-oxo-5,13,15-trioxatetracyclo[10.2.1.02,10.04,8]pentadecan-2-yl]methyl acetate
PubChem CID23255791
Molecular FormulaC17H22O7
Molecular Weight338.36 g/mol
Exact Mass338.14
IUPAC Name[(1S,2R,4R,8R,10R,12S,14R)-14-hydroxy-7-methyl-11-methylidene-6-oxo-5,13,15-trioxatetracyclo[10.2.1.02,10.04,8]pentadecan-2-yl]methyl acetate
SMILESC=C1[C@@H]2O[C@@H](O)[C@@H](O2)[C@]2(COC(C)=O)C[C@H]3OC(=O)C(C)[C@H]3C[C@@H]12
InChIInChI=1S/C17H22O7/c1-7-10-4-11-8(2)16-23-13(15(20)24-16)17(11,6-21-9(3)18)5-12(10)22-14(7)19/h7,10-13,15-16,20H,2,4-6H2,1,3H3/t7?,10-,11+,12-,13-,15-,16+,17+/m1/s1
InChIKeyCQFYGPYYWAUKKU-SGLOJANRSA-N
XLogP0.75
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,2R,4R,8R,10R,12S,14R)-14-hydroxy-7-methyl-11-methylidene-6-oxo-5,13,15-trioxatetracyclo[10.2.1.02,10.04,8]pentadecan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R,8R,10R,12S,14R)-14-hydroxy-7-methyl-11-methylidene-6-oxo-5,13,15-trioxatetracyclo[10.2.1.02,10.04,8]pentadecan-2-yl]methyl acetate?
The IUPAC name of [(1S,2R,4R,8R,10R,12S,14R)-14-hydroxy-7-methyl-11-methylidene-6-oxo-5,13,15-trioxatetracyclo[10.2.1.02,10.04,8]pentadecan-2-yl]methyl acetate (CID 23255791) is [(1S,2R,4R,8R,10R,12S,14R)-14-hydroxy-7-methyl-11-methylidene-6-oxo-5,13,15-trioxatetracyclo[10.2.1.02,10.04,8]pentadecan-2-yl]methyl acetate.
What is the SMILES notation for [(1S,2R,4R,8R,10R,12S,14R)-14-hydroxy-7-methyl-11-methylidene-6-oxo-5,13,15-trioxatetracyclo[10.2.1.02,10.04,8]pentadecan-2-yl]methyl acetate?
The canonical SMILES for [(1S,2R,4R,8R,10R,12S,14R)-14-hydroxy-7-methyl-11-methylidene-6-oxo-5,13,15-trioxatetracyclo[10.2.1.02,10.04,8]pentadecan-2-yl]methyl acetate is C=C1[C@@H]2O[C@@H](O)[C@@H](O2)[C@]2(COC(C)=O)C[C@H]3OC(=O)C(C)[C@H]3C[C@@H]12.
What is the InChIKey of [(1S,2R,4R,8R,10R,12S,14R)-14-hydroxy-7-methyl-11-methylidene-6-oxo-5,13,15-trioxatetracyclo[10.2.1.02,10.04,8]pentadecan-2-yl]methyl acetate?
The InChIKey is CQFYGPYYWAUKKU-SGLOJANRSA-N. The full InChI is InChI=1S/C17H22O7/c1-7-10-4-11-8(2)16-23-13(15(20)24-16)17(11,6-21-9(3)18)5-12(10)22-14(7)19/h7,10-13,15-16,20H,2,4-6H2,1,3H3/t7?,10-,11+,12-,13-,15-,16+,17+/m1/s1.
What are the key properties of [(1S,2R,4R,8R,10R,12S,14R)-14-hydroxy-7-methyl-11-methylidene-6-oxo-5,13,15-trioxatetracyclo[10.2.1.02,10.04,8]pentadecan-2-yl]methyl acetate?
[(1S,2R,4R,8R,10R,12S,14R)-14-hydroxy-7-methyl-11-methylidene-6-oxo-5,13,15-trioxatetracyclo[10.2.1.02,10.04,8]pentadecan-2-yl]methyl acetate has a molecular weight of 338.36 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4R,8R,10R,12S,14R)-14-hydroxy-7-methyl-11-methylidene-6-oxo-5,13,15-trioxatetracyclo[10.2.1.02,10.04,8]pentadecan-2-yl]methyl acetate is sourced from PubChem (CID 23255791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).