(1S,4S,6S,10R,14E)-14-[(E)-4-hydroxy-4-methylpent-2-enylidene]-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one

C20H28O4 — CID 11313572

IUPAC(1S,4S,6S,10R,14E)-14-[(E)-4-hydroxy-4-methylpent-2-enylidene]-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one
SMILESC=C1CC[C@@H]2O[C@@]2(C)CC[C@@H]2/C(=C\C=C\C(C)(C)O)C(=O)OC[C@@H]12
InChIInChI=1S/C20H28O4/c1-13-7-8-17-20(4,24-17)11-9-14-15(6-5-10-19(2,3)22)18(21)23-12-16(13)14/h5-6,10,14,16-17,22H,1,7-9,11-12H2,2-4H3/b10-5+,15-6+/t14-,16+,17+,20+/m1/s1
InChIKeyYXTOBXGODMEKLL-GQSXVQPESA-N
MW332.44 g/mol
LogP3.32
Rot. Bonds2

About (1S,4S,6S,10R,14E)-14-[(E)-4-hydroxy-4-methylpent-2-enylidene]-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one

(1S,4S,6S,10R,14E)-14-[(E)-4-hydroxy-4-methylpent-2-enylidene]-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one (PubChem CID 11313572) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (1S,4S,6S,10R,14E)-14-[(E)-4-hydroxy-4-methylpent-2-enylidene]-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one.

Molecular Properties

Compound Name(1S,4S,6S,10R,14E)-14-[(E)-4-hydroxy-4-methylpent-2-enylidene]-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one
PubChem CID11313572
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(1S,4S,6S,10R,14E)-14-[(E)-4-hydroxy-4-methylpent-2-enylidene]-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one
SMILESC=C1CC[C@@H]2O[C@@]2(C)CC[C@@H]2/C(=C\C=C\C(C)(C)O)C(=O)OC[C@@H]12
InChIInChI=1S/C20H28O4/c1-13-7-8-17-20(4,24-17)11-9-14-15(6-5-10-19(2,3)22)18(21)23-12-16(13)14/h5-6,10,14,16-17,22H,1,7-9,11-12H2,2-4H3/b10-5+,15-6+/t14-,16+,17+,20+/m1/s1
InChIKeyYXTOBXGODMEKLL-GQSXVQPESA-N
XLogP3.32
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,6S,10R,14E)-14-[(E)-4-hydroxy-4-methylpent-2-enylidene]-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one?
The IUPAC name of (1S,4S,6S,10R,14E)-14-[(E)-4-hydroxy-4-methylpent-2-enylidene]-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one (CID 11313572) is (1S,4S,6S,10R,14E)-14-[(E)-4-hydroxy-4-methylpent-2-enylidene]-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one.
What is the SMILES notation for (1S,4S,6S,10R,14E)-14-[(E)-4-hydroxy-4-methylpent-2-enylidene]-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one?
The canonical SMILES for (1S,4S,6S,10R,14E)-14-[(E)-4-hydroxy-4-methylpent-2-enylidene]-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one is C=C1CC[C@@H]2O[C@@]2(C)CC[C@@H]2/C(=C\C=C\C(C)(C)O)C(=O)OC[C@@H]12.
What is the InChIKey of (1S,4S,6S,10R,14E)-14-[(E)-4-hydroxy-4-methylpent-2-enylidene]-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one?
The InChIKey is YXTOBXGODMEKLL-GQSXVQPESA-N. The full InChI is InChI=1S/C20H28O4/c1-13-7-8-17-20(4,24-17)11-9-14-15(6-5-10-19(2,3)22)18(21)23-12-16(13)14/h5-6,10,14,16-17,22H,1,7-9,11-12H2,2-4H3/b10-5+,15-6+/t14-,16+,17+,20+/m1/s1.
What are the key properties of (1S,4S,6S,10R,14E)-14-[(E)-4-hydroxy-4-methylpent-2-enylidene]-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one?
(1S,4S,6S,10R,14E)-14-[(E)-4-hydroxy-4-methylpent-2-enylidene]-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one has a molecular weight of 332.44 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6S,10R,14E)-14-[(E)-4-hydroxy-4-methylpent-2-enylidene]-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one is sourced from PubChem (CID 11313572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).