(2R,6E,7S,10S,11R)-11-hydroxy-6-[(E)-4-hydroxy-4-methylpent-2-enylidene]-10-methyl-4-oxatricyclo[8.3.1.02,7]tetradec-1(13)-en-3-one

C20H28O4 — CID 11493680

IUPAC(2R,6E,7S,10S,11R)-11-hydroxy-6-[(E)-4-hydroxy-4-methylpent-2-enylidene]-10-methyl-4-oxatricyclo[8.3.1.02,7]tetradec-1(13)-en-3-one
SMILESCC(C)(O)/C=C/C=C1/COC(=O)[C@H]2C3=CC[C@@H](O)[C@@](C)(CC[C@H]12)C3
InChIInChI=1S/C20H28O4/c1-19(2,23)9-4-5-14-12-24-18(22)17-13-6-7-16(21)20(3,11-13)10-8-15(14)17/h4-6,9,15-17,21,23H,7-8,10-12H2,1-3H3/b9-4+,14-5-/t15-,16-,17+,20+/m1/s1
InChIKeyVDKKZKHDDPOYMA-CWVYIGCKSA-N
MW332.44 g/mol
LogP2.91
Rot. Bonds2

About (2R,6E,7S,10S,11R)-11-hydroxy-6-[(E)-4-hydroxy-4-methylpent-2-enylidene]-10-methyl-4-oxatricyclo[8.3.1.02,7]tetradec-1(13)-en-3-one

(2R,6E,7S,10S,11R)-11-hydroxy-6-[(E)-4-hydroxy-4-methylpent-2-enylidene]-10-methyl-4-oxatricyclo[8.3.1.02,7]tetradec-1(13)-en-3-one (PubChem CID 11493680) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (2R,6E,7S,10S,11R)-11-hydroxy-6-[(E)-4-hydroxy-4-methylpent-2-enylidene]-10-methyl-4-oxatricyclo[8.3.1.02,7]tetradec-1(13)-en-3-one.

Molecular Properties

Compound Name(2R,6E,7S,10S,11R)-11-hydroxy-6-[(E)-4-hydroxy-4-methylpent-2-enylidene]-10-methyl-4-oxatricyclo[8.3.1.02,7]tetradec-1(13)-en-3-one
PubChem CID11493680
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(2R,6E,7S,10S,11R)-11-hydroxy-6-[(E)-4-hydroxy-4-methylpent-2-enylidene]-10-methyl-4-oxatricyclo[8.3.1.02,7]tetradec-1(13)-en-3-one
SMILESCC(C)(O)/C=C/C=C1/COC(=O)[C@H]2C3=CC[C@@H](O)[C@@](C)(CC[C@H]12)C3
InChIInChI=1S/C20H28O4/c1-19(2,23)9-4-5-14-12-24-18(22)17-13-6-7-16(21)20(3,11-13)10-8-15(14)17/h4-6,9,15-17,21,23H,7-8,10-12H2,1-3H3/b9-4+,14-5-/t15-,16-,17+,20+/m1/s1
InChIKeyVDKKZKHDDPOYMA-CWVYIGCKSA-N
XLogP2.91
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,6E,7S,10S,11R)-11-hydroxy-6-[(E)-4-hydroxy-4-methylpent-2-enylidene]-10-methyl-4-oxatricyclo[8.3.1.02,7]tetradec-1(13)-en-3-one?
The IUPAC name of (2R,6E,7S,10S,11R)-11-hydroxy-6-[(E)-4-hydroxy-4-methylpent-2-enylidene]-10-methyl-4-oxatricyclo[8.3.1.02,7]tetradec-1(13)-en-3-one (CID 11493680) is (2R,6E,7S,10S,11R)-11-hydroxy-6-[(E)-4-hydroxy-4-methylpent-2-enylidene]-10-methyl-4-oxatricyclo[8.3.1.02,7]tetradec-1(13)-en-3-one.
What is the SMILES notation for (2R,6E,7S,10S,11R)-11-hydroxy-6-[(E)-4-hydroxy-4-methylpent-2-enylidene]-10-methyl-4-oxatricyclo[8.3.1.02,7]tetradec-1(13)-en-3-one?
The canonical SMILES for (2R,6E,7S,10S,11R)-11-hydroxy-6-[(E)-4-hydroxy-4-methylpent-2-enylidene]-10-methyl-4-oxatricyclo[8.3.1.02,7]tetradec-1(13)-en-3-one is CC(C)(O)/C=C/C=C1/COC(=O)[C@H]2C3=CC[C@@H](O)[C@@](C)(CC[C@H]12)C3.
What is the InChIKey of (2R,6E,7S,10S,11R)-11-hydroxy-6-[(E)-4-hydroxy-4-methylpent-2-enylidene]-10-methyl-4-oxatricyclo[8.3.1.02,7]tetradec-1(13)-en-3-one?
The InChIKey is VDKKZKHDDPOYMA-CWVYIGCKSA-N. The full InChI is InChI=1S/C20H28O4/c1-19(2,23)9-4-5-14-12-24-18(22)17-13-6-7-16(21)20(3,11-13)10-8-15(14)17/h4-6,9,15-17,21,23H,7-8,10-12H2,1-3H3/b9-4+,14-5-/t15-,16-,17+,20+/m1/s1.
What are the key properties of (2R,6E,7S,10S,11R)-11-hydroxy-6-[(E)-4-hydroxy-4-methylpent-2-enylidene]-10-methyl-4-oxatricyclo[8.3.1.02,7]tetradec-1(13)-en-3-one?
(2R,6E,7S,10S,11R)-11-hydroxy-6-[(E)-4-hydroxy-4-methylpent-2-enylidene]-10-methyl-4-oxatricyclo[8.3.1.02,7]tetradec-1(13)-en-3-one has a molecular weight of 332.44 g/mol, XLogP of 2.91, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6E,7S,10S,11R)-11-hydroxy-6-[(E)-4-hydroxy-4-methylpent-2-enylidene]-10-methyl-4-oxatricyclo[8.3.1.02,7]tetradec-1(13)-en-3-one is sourced from PubChem (CID 11493680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).