[(1S,2S,5S,6R,7S,10R,12R,14S)-5,14-dimethyl-9-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] 2-methylpropanoate

C19H26O5 — CID 162962849

IUPAC[(1S,2S,5S,6R,7S,10R,12R,14S)-5,14-dimethyl-9-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] 2-methylpropanoate
SMILESC=C1C[C@H](OC(=O)C(C)C)[C@@H]2[C@H](OC(=O)[C@H]2C)[C@@H]2[C@H]1C[C@H]1O[C@@]21C
InChIInChI=1S/C19H26O5/c1-8(2)17(20)22-12-6-9(3)11-7-13-19(5,24-13)15(11)16-14(12)10(4)18(21)23-16/h8,10-16H,3,6-7H2,1-2,4-5H3/t10-,11-,12-,13+,14+,15-,16-,19+/m0/s1
InChIKeyZEIPBAWKAWZVOR-AUTBAJHYSA-N
MW334.41 g/mol
LogP2.49
Rot. Bonds2

About [(1S,2S,5S,6R,7S,10R,12R,14S)-5,14-dimethyl-9-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] 2-methylpropanoate

[(1S,2S,5S,6R,7S,10R,12R,14S)-5,14-dimethyl-9-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] 2-methylpropanoate (PubChem CID 162962849) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is [(1S,2S,5S,6R,7S,10R,12R,14S)-5,14-dimethyl-9-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(1S,2S,5S,6R,7S,10R,12R,14S)-5,14-dimethyl-9-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] 2-methylpropanoate
PubChem CID162962849
Molecular FormulaC19H26O5
Molecular Weight334.41 g/mol
Exact Mass334.18
IUPAC Name[(1S,2S,5S,6R,7S,10R,12R,14S)-5,14-dimethyl-9-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] 2-methylpropanoate
SMILESC=C1C[C@H](OC(=O)C(C)C)[C@@H]2[C@H](OC(=O)[C@H]2C)[C@@H]2[C@H]1C[C@H]1O[C@@]21C
InChIInChI=1S/C19H26O5/c1-8(2)17(20)22-12-6-9(3)11-7-13-19(5,24-13)15(11)16-14(12)10(4)18(21)23-16/h8,10-16H,3,6-7H2,1-2,4-5H3/t10-,11-,12-,13+,14+,15-,16-,19+/m0/s1
InChIKeyZEIPBAWKAWZVOR-AUTBAJHYSA-N
XLogP2.49
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,2S,5S,6R,7S,10R,12R,14S)-5,14-dimethyl-9-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] 2-methylpropanoate with MolForge

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Related Compounds

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(1R,2S,4R,8R,10S,11R,13S)-11-hydroxy-2,11-dimethyl-7-methylidene-5,14-dioxatetracyclo[8.4.0.01,13.04,8]tetradecan-6-one
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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5S,6R,7S,10R,12R,14S)-5,14-dimethyl-9-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] 2-methylpropanoate?
The IUPAC name of [(1S,2S,5S,6R,7S,10R,12R,14S)-5,14-dimethyl-9-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] 2-methylpropanoate (CID 162962849) is [(1S,2S,5S,6R,7S,10R,12R,14S)-5,14-dimethyl-9-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] 2-methylpropanoate.
What is the SMILES notation for [(1S,2S,5S,6R,7S,10R,12R,14S)-5,14-dimethyl-9-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] 2-methylpropanoate?
The canonical SMILES for [(1S,2S,5S,6R,7S,10R,12R,14S)-5,14-dimethyl-9-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] 2-methylpropanoate is C=C1C[C@H](OC(=O)C(C)C)[C@@H]2[C@H](OC(=O)[C@H]2C)[C@@H]2[C@H]1C[C@H]1O[C@@]21C.
What is the InChIKey of [(1S,2S,5S,6R,7S,10R,12R,14S)-5,14-dimethyl-9-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] 2-methylpropanoate?
The InChIKey is ZEIPBAWKAWZVOR-AUTBAJHYSA-N. The full InChI is InChI=1S/C19H26O5/c1-8(2)17(20)22-12-6-9(3)11-7-13-19(5,24-13)15(11)16-14(12)10(4)18(21)23-16/h8,10-16H,3,6-7H2,1-2,4-5H3/t10-,11-,12-,13+,14+,15-,16-,19+/m0/s1.
What are the key properties of [(1S,2S,5S,6R,7S,10R,12R,14S)-5,14-dimethyl-9-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] 2-methylpropanoate?
[(1S,2S,5S,6R,7S,10R,12R,14S)-5,14-dimethyl-9-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] 2-methylpropanoate has a molecular weight of 334.41 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5S,6R,7S,10R,12R,14S)-5,14-dimethyl-9-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] 2-methylpropanoate is sourced from PubChem (CID 162962849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).