[(1R,2S,4R,8R,10S,11R,13S)-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatetracyclo[8.4.0.01,13.04,8]tetradecan-11-yl] acetate

C17H22O5 — CID 122181866

IUPAC[(1R,2S,4R,8R,10S,11R,13S)-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatetracyclo[8.4.0.01,13.04,8]tetradecan-11-yl] acetate
SMILESC=C1C(=O)O[C@@H]2C[C@H](C)[C@]34O[C@H]3C[C@@](C)(OC(C)=O)[C@@H]4C[C@H]12
InChIInChI=1S/C17H22O5/c1-8-5-12-11(9(2)15(19)20-12)6-13-16(4,21-10(3)18)7-14-17(8,13)22-14/h8,11-14H,2,5-7H2,1,3-4H3/t8-,11+,12+,13-,14-,16+,17+/m0/s1
InChIKeyVZQONDVAHRYHCF-WLULCEGHSA-N
MW306.36 g/mol
LogP1.99
Rot. Bonds1

About [(1R,2S,4R,8R,10S,11R,13S)-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatetracyclo[8.4.0.01,13.04,8]tetradecan-11-yl] acetate

[(1R,2S,4R,8R,10S,11R,13S)-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatetracyclo[8.4.0.01,13.04,8]tetradecan-11-yl] acetate (PubChem CID 122181866) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is [(1R,2S,4R,8R,10S,11R,13S)-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatetracyclo[8.4.0.01,13.04,8]tetradecan-11-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,4R,8R,10S,11R,13S)-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatetracyclo[8.4.0.01,13.04,8]tetradecan-11-yl] acetate
PubChem CID122181866
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name[(1R,2S,4R,8R,10S,11R,13S)-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatetracyclo[8.4.0.01,13.04,8]tetradecan-11-yl] acetate
SMILESC=C1C(=O)O[C@@H]2C[C@H](C)[C@]34O[C@H]3C[C@@](C)(OC(C)=O)[C@@H]4C[C@H]12
InChIInChI=1S/C17H22O5/c1-8-5-12-11(9(2)15(19)20-12)6-13-16(4,21-10(3)18)7-14-17(8,13)22-14/h8,11-14H,2,5-7H2,1,3-4H3/t8-,11+,12+,13-,14-,16+,17+/m0/s1
InChIKeyVZQONDVAHRYHCF-WLULCEGHSA-N
XLogP1.99
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,2S,4R,8R,10S,11R,13S)-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatetracyclo[8.4.0.01,13.04,8]tetradecan-11-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R,8R,10S,11R,13S)-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatetracyclo[8.4.0.01,13.04,8]tetradecan-11-yl] acetate?
The IUPAC name of [(1R,2S,4R,8R,10S,11R,13S)-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatetracyclo[8.4.0.01,13.04,8]tetradecan-11-yl] acetate (CID 122181866) is [(1R,2S,4R,8R,10S,11R,13S)-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatetracyclo[8.4.0.01,13.04,8]tetradecan-11-yl] acetate.
What is the SMILES notation for [(1R,2S,4R,8R,10S,11R,13S)-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatetracyclo[8.4.0.01,13.04,8]tetradecan-11-yl] acetate?
The canonical SMILES for [(1R,2S,4R,8R,10S,11R,13S)-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatetracyclo[8.4.0.01,13.04,8]tetradecan-11-yl] acetate is C=C1C(=O)O[C@@H]2C[C@H](C)[C@]34O[C@H]3C[C@@](C)(OC(C)=O)[C@@H]4C[C@H]12.
What is the InChIKey of [(1R,2S,4R,8R,10S,11R,13S)-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatetracyclo[8.4.0.01,13.04,8]tetradecan-11-yl] acetate?
The InChIKey is VZQONDVAHRYHCF-WLULCEGHSA-N. The full InChI is InChI=1S/C17H22O5/c1-8-5-12-11(9(2)15(19)20-12)6-13-16(4,21-10(3)18)7-14-17(8,13)22-14/h8,11-14H,2,5-7H2,1,3-4H3/t8-,11+,12+,13-,14-,16+,17+/m0/s1.
What are the key properties of [(1R,2S,4R,8R,10S,11R,13S)-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatetracyclo[8.4.0.01,13.04,8]tetradecan-11-yl] acetate?
[(1R,2S,4R,8R,10S,11R,13S)-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatetracyclo[8.4.0.01,13.04,8]tetradecan-11-yl] acetate has a molecular weight of 306.36 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R,8R,10S,11R,13S)-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatetracyclo[8.4.0.01,13.04,8]tetradecan-11-yl] acetate is sourced from PubChem (CID 122181866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).