[(1S,3R,7S,9R,10S,11R,14S)-11-hydroxy-1,9-dimethyl-4-methylidene-5-oxo-6,13-dioxatricyclo[8.4.0.03,7]tetradecan-14-yl] 2-methylbutanoate

C20H30O6 — CID 14488518

IUPAC[(1S,3R,7S,9R,10S,11R,14S)-11-hydroxy-1,9-dimethyl-4-methylidene-5-oxo-6,13-dioxatricyclo[8.4.0.03,7]tetradecan-14-yl] 2-methylbutanoate
SMILESC=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3[C@@H](O)CO[C@@H](OC(=O)C(C)CC)[C@@]3(C)C[C@H]12
InChIInChI=1S/C20H30O6/c1-6-10(2)17(22)26-19-20(5)8-13-12(4)18(23)25-15(13)7-11(3)16(20)14(21)9-24-19/h10-11,13-16,19,21H,4,6-9H2,1-3,5H3/t10?,11-,13-,14+,15+,16-,19+,20+/m1/s1
InChIKeyJVXPGZAKWVHPLQ-BPPWXSMMSA-N
MW366.45 g/mol
LogP2.44
Rot. Bonds3

About [(1S,3R,7S,9R,10S,11R,14S)-11-hydroxy-1,9-dimethyl-4-methylidene-5-oxo-6,13-dioxatricyclo[8.4.0.03,7]tetradecan-14-yl] 2-methylbutanoate

[(1S,3R,7S,9R,10S,11R,14S)-11-hydroxy-1,9-dimethyl-4-methylidene-5-oxo-6,13-dioxatricyclo[8.4.0.03,7]tetradecan-14-yl] 2-methylbutanoate (PubChem CID 14488518) has the molecular formula C20H30O6 and a molecular weight of 366.45 g/mol. Its IUPAC name is [(1S,3R,7S,9R,10S,11R,14S)-11-hydroxy-1,9-dimethyl-4-methylidene-5-oxo-6,13-dioxatricyclo[8.4.0.03,7]tetradecan-14-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[(1S,3R,7S,9R,10S,11R,14S)-11-hydroxy-1,9-dimethyl-4-methylidene-5-oxo-6,13-dioxatricyclo[8.4.0.03,7]tetradecan-14-yl] 2-methylbutanoate
PubChem CID14488518
Molecular FormulaC20H30O6
Molecular Weight366.45 g/mol
Exact Mass366.20
IUPAC Name[(1S,3R,7S,9R,10S,11R,14S)-11-hydroxy-1,9-dimethyl-4-methylidene-5-oxo-6,13-dioxatricyclo[8.4.0.03,7]tetradecan-14-yl] 2-methylbutanoate
SMILESC=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3[C@@H](O)CO[C@@H](OC(=O)C(C)CC)[C@@]3(C)C[C@H]12
InChIInChI=1S/C20H30O6/c1-6-10(2)17(22)26-19-20(5)8-13-12(4)18(23)25-15(13)7-11(3)16(20)14(21)9-24-19/h10-11,13-16,19,21H,4,6-9H2,1-3,5H3/t10?,11-,13-,14+,15+,16-,19+,20+/m1/s1
InChIKeyJVXPGZAKWVHPLQ-BPPWXSMMSA-N
XLogP2.44
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,3R,7S,9R,10S,11R,14S)-11-hydroxy-1,9-dimethyl-4-methylidene-5-oxo-6,13-dioxatricyclo[8.4.0.03,7]tetradecan-14-yl] 2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,7S,9R,10S,11R,14S)-11-hydroxy-1,9-dimethyl-4-methylidene-5-oxo-6,13-dioxatricyclo[8.4.0.03,7]tetradecan-14-yl] 2-methylbutanoate?
The IUPAC name of [(1S,3R,7S,9R,10S,11R,14S)-11-hydroxy-1,9-dimethyl-4-methylidene-5-oxo-6,13-dioxatricyclo[8.4.0.03,7]tetradecan-14-yl] 2-methylbutanoate (CID 14488518) is [(1S,3R,7S,9R,10S,11R,14S)-11-hydroxy-1,9-dimethyl-4-methylidene-5-oxo-6,13-dioxatricyclo[8.4.0.03,7]tetradecan-14-yl] 2-methylbutanoate.
What is the SMILES notation for [(1S,3R,7S,9R,10S,11R,14S)-11-hydroxy-1,9-dimethyl-4-methylidene-5-oxo-6,13-dioxatricyclo[8.4.0.03,7]tetradecan-14-yl] 2-methylbutanoate?
The canonical SMILES for [(1S,3R,7S,9R,10S,11R,14S)-11-hydroxy-1,9-dimethyl-4-methylidene-5-oxo-6,13-dioxatricyclo[8.4.0.03,7]tetradecan-14-yl] 2-methylbutanoate is C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3[C@@H](O)CO[C@@H](OC(=O)C(C)CC)[C@@]3(C)C[C@H]12.
What is the InChIKey of [(1S,3R,7S,9R,10S,11R,14S)-11-hydroxy-1,9-dimethyl-4-methylidene-5-oxo-6,13-dioxatricyclo[8.4.0.03,7]tetradecan-14-yl] 2-methylbutanoate?
The InChIKey is JVXPGZAKWVHPLQ-BPPWXSMMSA-N. The full InChI is InChI=1S/C20H30O6/c1-6-10(2)17(22)26-19-20(5)8-13-12(4)18(23)25-15(13)7-11(3)16(20)14(21)9-24-19/h10-11,13-16,19,21H,4,6-9H2,1-3,5H3/t10?,11-,13-,14+,15+,16-,19+,20+/m1/s1.
What are the key properties of [(1S,3R,7S,9R,10S,11R,14S)-11-hydroxy-1,9-dimethyl-4-methylidene-5-oxo-6,13-dioxatricyclo[8.4.0.03,7]tetradecan-14-yl] 2-methylbutanoate?
[(1S,3R,7S,9R,10S,11R,14S)-11-hydroxy-1,9-dimethyl-4-methylidene-5-oxo-6,13-dioxatricyclo[8.4.0.03,7]tetradecan-14-yl] 2-methylbutanoate has a molecular weight of 366.45 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,7S,9R,10S,11R,14S)-11-hydroxy-1,9-dimethyl-4-methylidene-5-oxo-6,13-dioxatricyclo[8.4.0.03,7]tetradecan-14-yl] 2-methylbutanoate is sourced from PubChem (CID 14488518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).