(1R,2R,3S,4S,6R,7R)-3-acetyl-1-methoxy-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde

C11H14O6 — CID 10681606

IUPAC(1R,2R,3S,4S,6R,7R)-3-acetyl-1-methoxy-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde
SMILESCO[C@@]12OO[C@@H](O1)[C@@H]1C[C@H](C=O)[C@H](C(C)=O)[C@@H]12
InChIInChI=1S/C11H14O6/c1-5(13)8-6(4-12)3-7-9(8)11(14-2)15-10(7)16-17-11/h4,6-10H,3H2,1-2H3/t6-,7-,8+,9-,10-,11-/m1/s1
InChIKeyIONDLEDHSIVVID-RRDOJEEWSA-N
MW242.23 g/mol
LogP0.26
Rot. Bonds3

About (1R,2R,3S,4S,6R,7R)-3-acetyl-1-methoxy-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde

(1R,2R,3S,4S,6R,7R)-3-acetyl-1-methoxy-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde (PubChem CID 10681606) has the molecular formula C11H14O6 and a molecular weight of 242.23 g/mol. Its IUPAC name is (1R,2R,3S,4S,6R,7R)-3-acetyl-1-methoxy-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde.

Molecular Properties

Compound Name(1R,2R,3S,4S,6R,7R)-3-acetyl-1-methoxy-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde
PubChem CID10681606
Molecular FormulaC11H14O6
Molecular Weight242.23 g/mol
Exact Mass242.08
IUPAC Name(1R,2R,3S,4S,6R,7R)-3-acetyl-1-methoxy-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde
SMILESCO[C@@]12OO[C@@H](O1)[C@@H]1C[C@H](C=O)[C@H](C(C)=O)[C@@H]12
InChIInChI=1S/C11H14O6/c1-5(13)8-6(4-12)3-7-9(8)11(14-2)15-10(7)16-17-11/h4,6-10H,3H2,1-2H3/t6-,7-,8+,9-,10-,11-/m1/s1
InChIKeyIONDLEDHSIVVID-RRDOJEEWSA-N
XLogP0.26
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S,6R,7R)-3-acetyl-1-methoxy-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde?
The IUPAC name of (1R,2R,3S,4S,6R,7R)-3-acetyl-1-methoxy-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde (CID 10681606) is (1R,2R,3S,4S,6R,7R)-3-acetyl-1-methoxy-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde.
What is the SMILES notation for (1R,2R,3S,4S,6R,7R)-3-acetyl-1-methoxy-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde?
The canonical SMILES for (1R,2R,3S,4S,6R,7R)-3-acetyl-1-methoxy-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde is CO[C@@]12OO[C@@H](O1)[C@@H]1C[C@H](C=O)[C@H](C(C)=O)[C@@H]12.
What is the InChIKey of (1R,2R,3S,4S,6R,7R)-3-acetyl-1-methoxy-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde?
The InChIKey is IONDLEDHSIVVID-RRDOJEEWSA-N. The full InChI is InChI=1S/C11H14O6/c1-5(13)8-6(4-12)3-7-9(8)11(14-2)15-10(7)16-17-11/h4,6-10H,3H2,1-2H3/t6-,7-,8+,9-,10-,11-/m1/s1.
What are the key properties of (1R,2R,3S,4S,6R,7R)-3-acetyl-1-methoxy-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde?
(1R,2R,3S,4S,6R,7R)-3-acetyl-1-methoxy-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde has a molecular weight of 242.23 g/mol, XLogP of 0.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4S,6R,7R)-3-acetyl-1-methoxy-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde is sourced from PubChem (CID 10681606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).