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

C20H28O6 — CID 14021258

IUPAC(10-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-2-yl) 3-methylbut-2-enoate
SMILESC=C1C(=O)OC2C(O)C(C)CCCC3(C)OC3C(OC(=O)C=C(C)C)C12
InChIInChI=1S/C20H28O6/c1-10(2)9-13(21)24-17-14-12(4)19(23)25-16(14)15(22)11(3)7-6-8-20(5)18(17)26-20/h9,11,14-18,22H,4,6-8H2,1-3,5H3
InChIKeyUMHQHFHQQZZQGN-UHFFFAOYSA-N
MW364.44 g/mol
LogP2.30
Rot. Bonds2

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

(10-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-2-yl) 3-methylbut-2-enoate (PubChem CID 14021258) has the molecular formula C20H28O6 and a molecular weight of 364.44 g/mol. Its IUPAC name is (10-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-2-yl) 3-methylbut-2-enoate.

Molecular Properties

Compound Name(10-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-2-yl) 3-methylbut-2-enoate
PubChem CID14021258
Molecular FormulaC20H28O6
Molecular Weight364.44 g/mol
Exact Mass364.19
IUPAC Name(10-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-2-yl) 3-methylbut-2-enoate
SMILESC=C1C(=O)OC2C(O)C(C)CCCC3(C)OC3C(OC(=O)C=C(C)C)C12
InChIInChI=1S/C20H28O6/c1-10(2)9-13(21)24-17-14-12(4)19(23)25-16(14)15(22)11(3)7-6-8-20(5)18(17)26-20/h9,11,14-18,22H,4,6-8H2,1-3,5H3
InChIKeyUMHQHFHQQZZQGN-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (10-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-2-yl) 3-methylbut-2-enoate?
The IUPAC name of (10-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-2-yl) 3-methylbut-2-enoate (CID 14021258) is (10-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-2-yl) 3-methylbut-2-enoate.
What is the SMILES notation for (10-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-2-yl) 3-methylbut-2-enoate?
The canonical SMILES for (10-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-2-yl) 3-methylbut-2-enoate is C=C1C(=O)OC2C(O)C(C)CCCC3(C)OC3C(OC(=O)C=C(C)C)C12.
What is the InChIKey of (10-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-2-yl) 3-methylbut-2-enoate?
The InChIKey is UMHQHFHQQZZQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O6/c1-10(2)9-13(21)24-17-14-12(4)19(23)25-16(14)15(22)11(3)7-6-8-20(5)18(17)26-20/h9,11,14-18,22H,4,6-8H2,1-3,5H3.
What are the key properties of (10-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-2-yl) 3-methylbut-2-enoate?
(10-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-2-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 (10-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-2-yl) 3-methylbut-2-enoate is sourced from PubChem (CID 14021258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).