[(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] 3-methylbutanoate

C20H28O5 — CID 162858496

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] 3-methylbutanoate
SMILESC=C1C[C@H](OC(=O)CC(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/C20H28O5/c1-9(2)6-15(21)23-13-7-10(3)12-8-14-20(5,25-14)17(12)18-16(13)11(4)19(22)24-18/h9,11-14,16-18H,3,6-8H2,1-2,4-5H3/t11-,12-,13-,14+,16+,17-,18-,20+/m0/s1
InChIKeyFLCDHJSSRHACJF-DMYRLNDZSA-N
MW348.44 g/mol
LogP2.88
Rot. Bonds3

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] 3-methylbutanoate

[(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] 3-methylbutanoate (PubChem CID 162858496) has the molecular formula C20H28O5 and a molecular weight of 348.44 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] 3-methylbutanoate.

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] 3-methylbutanoate
PubChem CID162858496
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
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] 3-methylbutanoate
SMILESC=C1C[C@H](OC(=O)CC(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/C20H28O5/c1-9(2)6-15(21)23-13-7-10(3)12-8-14-20(5,25-14)17(12)18-16(13)11(4)19(22)24-18/h9,11-14,16-18H,3,6-8H2,1-2,4-5H3/t11-,12-,13-,14+,16+,17-,18-,20+/m0/s1
InChIKeyFLCDHJSSRHACJF-DMYRLNDZSA-N
XLogP2.88
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.88
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] 3-methylbutanoate with MolForge

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Related Compounds

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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] 3-methylbutanoate?
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] 3-methylbutanoate (CID 162858496) 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] 3-methylbutanoate.
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] 3-methylbutanoate?
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] 3-methylbutanoate is C=C1C[C@H](OC(=O)CC(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] 3-methylbutanoate?
The InChIKey is FLCDHJSSRHACJF-DMYRLNDZSA-N. The full InChI is InChI=1S/C20H28O5/c1-9(2)6-15(21)23-13-7-10(3)12-8-14-20(5,25-14)17(12)18-16(13)11(4)19(22)24-18/h9,11-14,16-18H,3,6-8H2,1-2,4-5H3/t11-,12-,13-,14+,16+,17-,18-,20+/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] 3-methylbutanoate?
[(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] 3-methylbutanoate has a molecular weight of 348.44 g/mol, XLogP of 2.88, 3 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] 3-methylbutanoate is sourced from PubChem (CID 162858496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).