(1S,2R,3S,5R,6S,9R)-2-hydroxy-3-methoxy-3-methyl-9-[(1E,3E)-penta-1,3-dienyl]-4,11-dioxatricyclo[4.3.2.01,5]undec-7-en-10-one

C16H20O5 — CID 146682650

IUPAC(1S,2R,3S,5R,6S,9R)-2-hydroxy-3-methoxy-3-methyl-9-[(1E,3E)-penta-1,3-dienyl]-4,11-dioxatricyclo[4.3.2.01,5]undec-7-en-10-one
SMILESC/C=C/C=C/[C@@H]1C=C[C@@H]2OC(=O)[C@@]13[C@H]2O[C@](C)(OC)[C@@H]3O
InChIInChI=1S/C16H20O5/c1-4-5-6-7-10-8-9-11-12-16(10,14(18)20-11)13(17)15(2,19-3)21-12/h4-13,17H,1-3H3/b5-4+,7-6+/t10-,11+,12+,13+,15+,16-/m1/s1
InChIKeyMJAFWIRCTYVRRH-CCODMLIUSA-N
MW292.33 g/mol
LogP1.34
Rot. Bonds3

About (1S,2R,3S,5R,6S,9R)-2-hydroxy-3-methoxy-3-methyl-9-[(1E,3E)-penta-1,3-dienyl]-4,11-dioxatricyclo[4.3.2.01,5]undec-7-en-10-one

(1S,2R,3S,5R,6S,9R)-2-hydroxy-3-methoxy-3-methyl-9-[(1E,3E)-penta-1,3-dienyl]-4,11-dioxatricyclo[4.3.2.01,5]undec-7-en-10-one (PubChem CID 146682650) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is (1S,2R,3S,5R,6S,9R)-2-hydroxy-3-methoxy-3-methyl-9-[(1E,3E)-penta-1,3-dienyl]-4,11-dioxatricyclo[4.3.2.01,5]undec-7-en-10-one.

Molecular Properties

Compound Name(1S,2R,3S,5R,6S,9R)-2-hydroxy-3-methoxy-3-methyl-9-[(1E,3E)-penta-1,3-dienyl]-4,11-dioxatricyclo[4.3.2.01,5]undec-7-en-10-one
PubChem CID146682650
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Name(1S,2R,3S,5R,6S,9R)-2-hydroxy-3-methoxy-3-methyl-9-[(1E,3E)-penta-1,3-dienyl]-4,11-dioxatricyclo[4.3.2.01,5]undec-7-en-10-one
SMILESC/C=C/C=C/[C@@H]1C=C[C@@H]2OC(=O)[C@@]13[C@H]2O[C@](C)(OC)[C@@H]3O
InChIInChI=1S/C16H20O5/c1-4-5-6-7-10-8-9-11-12-16(10,14(18)20-11)13(17)15(2,19-3)21-12/h4-13,17H,1-3H3/b5-4+,7-6+/t10-,11+,12+,13+,15+,16-/m1/s1
InChIKeyMJAFWIRCTYVRRH-CCODMLIUSA-N
XLogP1.34
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,5R,6S,9R)-2-hydroxy-3-methoxy-3-methyl-9-[(1E,3E)-penta-1,3-dienyl]-4,11-dioxatricyclo[4.3.2.01,5]undec-7-en-10-one?
The IUPAC name of (1S,2R,3S,5R,6S,9R)-2-hydroxy-3-methoxy-3-methyl-9-[(1E,3E)-penta-1,3-dienyl]-4,11-dioxatricyclo[4.3.2.01,5]undec-7-en-10-one (CID 146682650) is (1S,2R,3S,5R,6S,9R)-2-hydroxy-3-methoxy-3-methyl-9-[(1E,3E)-penta-1,3-dienyl]-4,11-dioxatricyclo[4.3.2.01,5]undec-7-en-10-one.
What is the SMILES notation for (1S,2R,3S,5R,6S,9R)-2-hydroxy-3-methoxy-3-methyl-9-[(1E,3E)-penta-1,3-dienyl]-4,11-dioxatricyclo[4.3.2.01,5]undec-7-en-10-one?
The canonical SMILES for (1S,2R,3S,5R,6S,9R)-2-hydroxy-3-methoxy-3-methyl-9-[(1E,3E)-penta-1,3-dienyl]-4,11-dioxatricyclo[4.3.2.01,5]undec-7-en-10-one is C/C=C/C=C/[C@@H]1C=C[C@@H]2OC(=O)[C@@]13[C@H]2O[C@](C)(OC)[C@@H]3O.
What is the InChIKey of (1S,2R,3S,5R,6S,9R)-2-hydroxy-3-methoxy-3-methyl-9-[(1E,3E)-penta-1,3-dienyl]-4,11-dioxatricyclo[4.3.2.01,5]undec-7-en-10-one?
The InChIKey is MJAFWIRCTYVRRH-CCODMLIUSA-N. The full InChI is InChI=1S/C16H20O5/c1-4-5-6-7-10-8-9-11-12-16(10,14(18)20-11)13(17)15(2,19-3)21-12/h4-13,17H,1-3H3/b5-4+,7-6+/t10-,11+,12+,13+,15+,16-/m1/s1.
What are the key properties of (1S,2R,3S,5R,6S,9R)-2-hydroxy-3-methoxy-3-methyl-9-[(1E,3E)-penta-1,3-dienyl]-4,11-dioxatricyclo[4.3.2.01,5]undec-7-en-10-one?
(1S,2R,3S,5R,6S,9R)-2-hydroxy-3-methoxy-3-methyl-9-[(1E,3E)-penta-1,3-dienyl]-4,11-dioxatricyclo[4.3.2.01,5]undec-7-en-10-one has a molecular weight of 292.33 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,5R,6S,9R)-2-hydroxy-3-methoxy-3-methyl-9-[(1E,3E)-penta-1,3-dienyl]-4,11-dioxatricyclo[4.3.2.01,5]undec-7-en-10-one is sourced from PubChem (CID 146682650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).