[(1R,2R,3R,5R,9R,10R,11R)-2-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-10-yl] 3-methylbut-2-enoate

C20H28O6 — CID 162944494

IUPAC[(1R,2R,3R,5R,9R,10R,11R)-2-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-10-yl] 3-methylbut-2-enoate
SMILESC=C1C(=O)O[C@H]2[C@H](OC(=O)C=C(C)C)[C@H](C)CCC[C@@]3(C)O[C@@H]3[C@H](O)[C@@H]12
InChIInChI=1S/C20H28O6/c1-10(2)9-13(21)24-16-11(3)7-6-8-20(5)18(26-20)15(22)14-12(4)19(23)25-17(14)16/h9,11,14-18,22H,4,6-8H2,1-3,5H3/t11-,14-,15-,16-,17-,18-,20-/m1/s1
InChIKeyNDGUBDUQBQDMRC-KWNIVUIASA-N
MW364.44 g/mol
LogP2.30
Rot. Bonds2

About [(1R,2R,3R,5R,9R,10R,11R)-2-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-10-yl] 3-methylbut-2-enoate

[(1R,2R,3R,5R,9R,10R,11R)-2-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-10-yl] 3-methylbut-2-enoate (PubChem CID 162944494) has the molecular formula C20H28O6 and a molecular weight of 364.44 g/mol. Its IUPAC name is [(1R,2R,3R,5R,9R,10R,11R)-2-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-10-yl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,2R,3R,5R,9R,10R,11R)-2-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-10-yl] 3-methylbut-2-enoate
PubChem CID162944494
Molecular FormulaC20H28O6
Molecular Weight364.44 g/mol
Exact Mass364.19
IUPAC Name[(1R,2R,3R,5R,9R,10R,11R)-2-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-10-yl] 3-methylbut-2-enoate
SMILESC=C1C(=O)O[C@H]2[C@H](OC(=O)C=C(C)C)[C@H](C)CCC[C@@]3(C)O[C@@H]3[C@H](O)[C@@H]12
InChIInChI=1S/C20H28O6/c1-10(2)9-13(21)24-16-11(3)7-6-8-20(5)18(26-20)15(22)14-12(4)19(23)25-17(14)16/h9,11,14-18,22H,4,6-8H2,1-3,5H3/t11-,14-,15-,16-,17-,18-,20-/m1/s1
InChIKeyNDGUBDUQBQDMRC-KWNIVUIASA-N
XLogP2.30
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,2R,3R,5R,9R,10R,11R)-2-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-10-yl] 3-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,5R,9R,10R,11R)-2-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-10-yl] 3-methylbut-2-enoate?
The IUPAC name of [(1R,2R,3R,5R,9R,10R,11R)-2-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-10-yl] 3-methylbut-2-enoate (CID 162944494) is [(1R,2R,3R,5R,9R,10R,11R)-2-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-10-yl] 3-methylbut-2-enoate.
What is the SMILES notation for [(1R,2R,3R,5R,9R,10R,11R)-2-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-10-yl] 3-methylbut-2-enoate?
The canonical SMILES for [(1R,2R,3R,5R,9R,10R,11R)-2-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-10-yl] 3-methylbut-2-enoate is C=C1C(=O)O[C@H]2[C@H](OC(=O)C=C(C)C)[C@H](C)CCC[C@@]3(C)O[C@@H]3[C@H](O)[C@@H]12.
What is the InChIKey of [(1R,2R,3R,5R,9R,10R,11R)-2-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-10-yl] 3-methylbut-2-enoate?
The InChIKey is NDGUBDUQBQDMRC-KWNIVUIASA-N. The full InChI is InChI=1S/C20H28O6/c1-10(2)9-13(21)24-16-11(3)7-6-8-20(5)18(26-20)15(22)14-12(4)19(23)25-17(14)16/h9,11,14-18,22H,4,6-8H2,1-3,5H3/t11-,14-,15-,16-,17-,18-,20-/m1/s1.
What are the key properties of [(1R,2R,3R,5R,9R,10R,11R)-2-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-10-yl] 3-methylbut-2-enoate?
[(1R,2R,3R,5R,9R,10R,11R)-2-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-10-yl] 3-methylbut-2-enoate has a molecular weight of 364.44 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,5R,9R,10R,11R)-2-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-10-yl] 3-methylbut-2-enoate is sourced from PubChem (CID 162944494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).