[(1R,2S,6R,7S,10S,12R,14S)-10-hydroxy-14-methyl-5,9-dimethylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] 2-methylbutanoate

C20H26O6 — CID 11164347

IUPAC[(1R,2S,6R,7S,10S,12R,14S)-10-hydroxy-14-methyl-5,9-dimethylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] 2-methylbutanoate
SMILESC=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)C(C)CC)CC(=C)[C@]1(O)C[C@H]3O[C@@]3(C)[C@H]21
InChIInChI=1S/C20H26O6/c1-6-9(2)17(21)24-12-7-10(3)20(23)8-13-19(5,26-13)16(20)15-14(12)11(4)18(22)25-15/h9,12-16,23H,3-4,6-8H2,1-2,5H3/t9?,12-,13+,14+,15-,16-,19+,20+/m0/s1
InChIKeyYDDMIPQMUZGAHW-FMPMKUPKSA-N
MW362.42 g/mol
LogP1.91
Rot. Bonds3

About [(1R,2S,6R,7S,10S,12R,14S)-10-hydroxy-14-methyl-5,9-dimethylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] 2-methylbutanoate

[(1R,2S,6R,7S,10S,12R,14S)-10-hydroxy-14-methyl-5,9-dimethylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] 2-methylbutanoate (PubChem CID 11164347) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is [(1R,2S,6R,7S,10S,12R,14S)-10-hydroxy-14-methyl-5,9-dimethylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[(1R,2S,6R,7S,10S,12R,14S)-10-hydroxy-14-methyl-5,9-dimethylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] 2-methylbutanoate
PubChem CID11164347
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name[(1R,2S,6R,7S,10S,12R,14S)-10-hydroxy-14-methyl-5,9-dimethylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] 2-methylbutanoate
SMILESC=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)C(C)CC)CC(=C)[C@]1(O)C[C@H]3O[C@@]3(C)[C@H]21
InChIInChI=1S/C20H26O6/c1-6-9(2)17(21)24-12-7-10(3)20(23)8-13-19(5,26-13)16(20)15-14(12)11(4)18(22)25-15/h9,12-16,23H,3-4,6-8H2,1-2,5H3/t9?,12-,13+,14+,15-,16-,19+,20+/m0/s1
InChIKeyYDDMIPQMUZGAHW-FMPMKUPKSA-N
XLogP1.91
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6R,7S,10S,12R,14S)-10-hydroxy-14-methyl-5,9-dimethylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] 2-methylbutanoate?
The IUPAC name of [(1R,2S,6R,7S,10S,12R,14S)-10-hydroxy-14-methyl-5,9-dimethylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] 2-methylbutanoate (CID 11164347) is [(1R,2S,6R,7S,10S,12R,14S)-10-hydroxy-14-methyl-5,9-dimethylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] 2-methylbutanoate.
What is the SMILES notation for [(1R,2S,6R,7S,10S,12R,14S)-10-hydroxy-14-methyl-5,9-dimethylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] 2-methylbutanoate?
The canonical SMILES for [(1R,2S,6R,7S,10S,12R,14S)-10-hydroxy-14-methyl-5,9-dimethylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] 2-methylbutanoate is C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)C(C)CC)CC(=C)[C@]1(O)C[C@H]3O[C@@]3(C)[C@H]21.
What is the InChIKey of [(1R,2S,6R,7S,10S,12R,14S)-10-hydroxy-14-methyl-5,9-dimethylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] 2-methylbutanoate?
The InChIKey is YDDMIPQMUZGAHW-FMPMKUPKSA-N. The full InChI is InChI=1S/C20H26O6/c1-6-9(2)17(21)24-12-7-10(3)20(23)8-13-19(5,26-13)16(20)15-14(12)11(4)18(22)25-15/h9,12-16,23H,3-4,6-8H2,1-2,5H3/t9?,12-,13+,14+,15-,16-,19+,20+/m0/s1.
What are the key properties of [(1R,2S,6R,7S,10S,12R,14S)-10-hydroxy-14-methyl-5,9-dimethylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] 2-methylbutanoate?
[(1R,2S,6R,7S,10S,12R,14S)-10-hydroxy-14-methyl-5,9-dimethylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] 2-methylbutanoate has a molecular weight of 362.42 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6R,7S,10S,12R,14S)-10-hydroxy-14-methyl-5,9-dimethylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] 2-methylbutanoate is sourced from PubChem (CID 11164347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).