[(1R,3S,4R,8S,10R,11S,12S,14R)-14-hydroxy-10,14-dimethyl-5-methylidene-6-oxo-2,7-dioxatetracyclo[9.3.0.01,3.04,8]tetradecan-12-yl] acetate

C17H22O6 — CID 46849499

IUPAC[(1R,3S,4R,8S,10R,11S,12S,14R)-14-hydroxy-10,14-dimethyl-5-methylidene-6-oxo-2,7-dioxatetracyclo[9.3.0.01,3.04,8]tetradecan-12-yl] acetate
SMILESC=C1C(=O)O[C@H]2C[C@@H](C)[C@H]3[C@@H](OC(C)=O)C[C@@](C)(O)[C@@]34O[C@H]4[C@H]12
InChIInChI=1S/C17H22O6/c1-7-5-10-12(8(2)15(19)22-10)14-17(23-14)13(7)11(21-9(3)18)6-16(17,4)20/h7,10-14,20H,2,5-6H2,1,3-4H3/t7-,10+,11+,12-,13+,14+,16-,17-/m1/s1
InChIKeyZYYHSYGMMLFTOT-MACYQYCFSA-N
MW322.36 g/mol
LogP0.96
Rot. Bonds1

About [(1R,3S,4R,8S,10R,11S,12S,14R)-14-hydroxy-10,14-dimethyl-5-methylidene-6-oxo-2,7-dioxatetracyclo[9.3.0.01,3.04,8]tetradecan-12-yl] acetate

[(1R,3S,4R,8S,10R,11S,12S,14R)-14-hydroxy-10,14-dimethyl-5-methylidene-6-oxo-2,7-dioxatetracyclo[9.3.0.01,3.04,8]tetradecan-12-yl] acetate (PubChem CID 46849499) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is [(1R,3S,4R,8S,10R,11S,12S,14R)-14-hydroxy-10,14-dimethyl-5-methylidene-6-oxo-2,7-dioxatetracyclo[9.3.0.01,3.04,8]tetradecan-12-yl] acetate.

Molecular Properties

Compound Name[(1R,3S,4R,8S,10R,11S,12S,14R)-14-hydroxy-10,14-dimethyl-5-methylidene-6-oxo-2,7-dioxatetracyclo[9.3.0.01,3.04,8]tetradecan-12-yl] acetate
PubChem CID46849499
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Name[(1R,3S,4R,8S,10R,11S,12S,14R)-14-hydroxy-10,14-dimethyl-5-methylidene-6-oxo-2,7-dioxatetracyclo[9.3.0.01,3.04,8]tetradecan-12-yl] acetate
SMILESC=C1C(=O)O[C@H]2C[C@@H](C)[C@H]3[C@@H](OC(C)=O)C[C@@](C)(O)[C@@]34O[C@H]4[C@H]12
InChIInChI=1S/C17H22O6/c1-7-5-10-12(8(2)15(19)22-10)14-17(23-14)13(7)11(21-9(3)18)6-16(17,4)20/h7,10-14,20H,2,5-6H2,1,3-4H3/t7-,10+,11+,12-,13+,14+,16-,17-/m1/s1
InChIKeyZYYHSYGMMLFTOT-MACYQYCFSA-N
XLogP0.96
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,3S,4R,8S,10R,11S,12S,14R)-14-hydroxy-10,14-dimethyl-5-methylidene-6-oxo-2,7-dioxatetracyclo[9.3.0.01,3.04,8]tetradecan-12-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,4R,8S,10R,11S,12S,14R)-14-hydroxy-10,14-dimethyl-5-methylidene-6-oxo-2,7-dioxatetracyclo[9.3.0.01,3.04,8]tetradecan-12-yl] acetate?
The IUPAC name of [(1R,3S,4R,8S,10R,11S,12S,14R)-14-hydroxy-10,14-dimethyl-5-methylidene-6-oxo-2,7-dioxatetracyclo[9.3.0.01,3.04,8]tetradecan-12-yl] acetate (CID 46849499) is [(1R,3S,4R,8S,10R,11S,12S,14R)-14-hydroxy-10,14-dimethyl-5-methylidene-6-oxo-2,7-dioxatetracyclo[9.3.0.01,3.04,8]tetradecan-12-yl] acetate.
What is the SMILES notation for [(1R,3S,4R,8S,10R,11S,12S,14R)-14-hydroxy-10,14-dimethyl-5-methylidene-6-oxo-2,7-dioxatetracyclo[9.3.0.01,3.04,8]tetradecan-12-yl] acetate?
The canonical SMILES for [(1R,3S,4R,8S,10R,11S,12S,14R)-14-hydroxy-10,14-dimethyl-5-methylidene-6-oxo-2,7-dioxatetracyclo[9.3.0.01,3.04,8]tetradecan-12-yl] acetate is C=C1C(=O)O[C@H]2C[C@@H](C)[C@H]3[C@@H](OC(C)=O)C[C@@](C)(O)[C@@]34O[C@H]4[C@H]12.
What is the InChIKey of [(1R,3S,4R,8S,10R,11S,12S,14R)-14-hydroxy-10,14-dimethyl-5-methylidene-6-oxo-2,7-dioxatetracyclo[9.3.0.01,3.04,8]tetradecan-12-yl] acetate?
The InChIKey is ZYYHSYGMMLFTOT-MACYQYCFSA-N. The full InChI is InChI=1S/C17H22O6/c1-7-5-10-12(8(2)15(19)22-10)14-17(23-14)13(7)11(21-9(3)18)6-16(17,4)20/h7,10-14,20H,2,5-6H2,1,3-4H3/t7-,10+,11+,12-,13+,14+,16-,17-/m1/s1.
What are the key properties of [(1R,3S,4R,8S,10R,11S,12S,14R)-14-hydroxy-10,14-dimethyl-5-methylidene-6-oxo-2,7-dioxatetracyclo[9.3.0.01,3.04,8]tetradecan-12-yl] acetate?
[(1R,3S,4R,8S,10R,11S,12S,14R)-14-hydroxy-10,14-dimethyl-5-methylidene-6-oxo-2,7-dioxatetracyclo[9.3.0.01,3.04,8]tetradecan-12-yl] acetate has a molecular weight of 322.36 g/mol, XLogP of 0.96, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,4R,8S,10R,11S,12S,14R)-14-hydroxy-10,14-dimethyl-5-methylidene-6-oxo-2,7-dioxatetracyclo[9.3.0.01,3.04,8]tetradecan-12-yl] acetate is sourced from PubChem (CID 46849499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).