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

C15H18O5 — CID 146682648

IUPAC(1S,2R,3R,5R,6S,9R)-2,3-dihydroxy-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](O)[C@](C)(O)O[C@@H]23
InChIInChI=1S/C15H18O5/c1-3-4-5-6-9-7-8-10-11-15(9,13(17)19-10)12(16)14(2,18)20-11/h3-12,16,18H,1-2H3/b4-3+,6-5+/t9-,10+,11+,12+,14-,15-/m1/s1
InChIKeyYLMAGAQAYKUZNT-SNOOIOOMSA-N
MW278.30 g/mol
LogP0.68
Rot. Bonds2

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

(1S,2R,3R,5R,6S,9R)-2,3-dihydroxy-3-methyl-9-[(1E,3E)-penta-1,3-dienyl]-4,11-dioxatricyclo[4.3.2.01,5]undec-7-en-10-one (PubChem CID 146682648) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is (1S,2R,3R,5R,6S,9R)-2,3-dihydroxy-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,3R,5R,6S,9R)-2,3-dihydroxy-3-methyl-9-[(1E,3E)-penta-1,3-dienyl]-4,11-dioxatricyclo[4.3.2.01,5]undec-7-en-10-one
PubChem CID146682648
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name(1S,2R,3R,5R,6S,9R)-2,3-dihydroxy-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](O)[C@](C)(O)O[C@@H]23
InChIInChI=1S/C15H18O5/c1-3-4-5-6-9-7-8-10-11-15(9,13(17)19-10)12(16)14(2,18)20-11/h3-12,16,18H,1-2H3/b4-3+,6-5+/t9-,10+,11+,12+,14-,15-/m1/s1
InChIKeyYLMAGAQAYKUZNT-SNOOIOOMSA-N
XLogP0.68
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 50.68
H-Bond Donors ≤ 52
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,3R,5R,6S,9R)-2,3-dihydroxy-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,3R,5R,6S,9R)-2,3-dihydroxy-3-methyl-9-[(1E,3E)-penta-1,3-dienyl]-4,11-dioxatricyclo[4.3.2.01,5]undec-7-en-10-one (CID 146682648) is (1S,2R,3R,5R,6S,9R)-2,3-dihydroxy-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,3R,5R,6S,9R)-2,3-dihydroxy-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,3R,5R,6S,9R)-2,3-dihydroxy-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](O)[C@](C)(O)O[C@@H]23.
What is the InChIKey of (1S,2R,3R,5R,6S,9R)-2,3-dihydroxy-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 YLMAGAQAYKUZNT-SNOOIOOMSA-N. The full InChI is InChI=1S/C15H18O5/c1-3-4-5-6-9-7-8-10-11-15(9,13(17)19-10)12(16)14(2,18)20-11/h3-12,16,18H,1-2H3/b4-3+,6-5+/t9-,10+,11+,12+,14-,15-/m1/s1.
What are the key properties of (1S,2R,3R,5R,6S,9R)-2,3-dihydroxy-3-methyl-9-[(1E,3E)-penta-1,3-dienyl]-4,11-dioxatricyclo[4.3.2.01,5]undec-7-en-10-one?
(1S,2R,3R,5R,6S,9R)-2,3-dihydroxy-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 278.30 g/mol, XLogP of 0.68, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5R,6S,9R)-2,3-dihydroxy-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 146682648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).