(9E)-13-hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one

C20H32O4 — CID 5358849

IUPAC(9E)-13-hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one
SMILESC/C1=C\CCC(C)(O)C2CC(CCC3(C)OC3CC1)C(C)C(=O)O2
InChIInChI=1S/C20H32O4/c1-13-6-5-10-19(3,22)17-12-15(14(2)18(21)23-17)9-11-20(4)16(24-20)8-7-13/h6,14-17,22H,5,7-12H2,1-4H3/b13-6+
InChIKeyWDEIQHZSEQJHHX-AWNIVKPZSA-N
MW336.47 g/mol
LogP3.76
Rot. Bonds

About (9E)-13-hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one

(9E)-13-hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one (PubChem CID 5358849) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (9E)-13-hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one.

Molecular Properties

Compound Name(9E)-13-hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one
PubChem CID5358849
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(9E)-13-hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one
SMILESC/C1=C\CCC(C)(O)C2CC(CCC3(C)OC3CC1)C(C)C(=O)O2
InChIInChI=1S/C20H32O4/c1-13-6-5-10-19(3,22)17-12-15(14(2)18(21)23-17)9-11-20(4)16(24-20)8-7-13/h6,14-17,22H,5,7-12H2,1-4H3/b13-6+
InChIKeyWDEIQHZSEQJHHX-AWNIVKPZSA-N
XLogP3.76
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9E)-13-hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one?
The IUPAC name of (9E)-13-hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one (CID 5358849) is (9E)-13-hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one.
What is the SMILES notation for (9E)-13-hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one?
The canonical SMILES for (9E)-13-hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one is C/C1=C\CCC(C)(O)C2CC(CCC3(C)OC3CC1)C(C)C(=O)O2.
What is the InChIKey of (9E)-13-hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one?
The InChIKey is WDEIQHZSEQJHHX-AWNIVKPZSA-N. The full InChI is InChI=1S/C20H32O4/c1-13-6-5-10-19(3,22)17-12-15(14(2)18(21)23-17)9-11-20(4)16(24-20)8-7-13/h6,14-17,22H,5,7-12H2,1-4H3/b13-6+.
What are the key properties of (9E)-13-hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one?
(9E)-13-hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one has a molecular weight of 336.47 g/mol, XLogP of 3.76, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-13-hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one is sourced from PubChem (CID 5358849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).