methyl (1S,2R,3S,4S,6R,7R)-4-formyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-3-carboxylate

C10H12O6 — CID 10704524

IUPACmethyl (1S,2R,3S,4S,6R,7R)-4-formyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-3-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2[C@@H]3OO[C@@H](O3)[C@@H]2C[C@@H]1C=O
InChIInChI=1S/C10H12O6/c1-13-8(12)6-4(3-11)2-5-7(6)10-14-9(5)15-16-10/h3-7,9-10H,2H2,1H3/t4-,5-,6+,7-,9-,10+/m1/s1
InChIKeySJKNESUVYKVASO-VWUMJQCQSA-N
MW228.20 g/mol
LogP-0.13
Rot. Bonds2

About methyl (1S,2R,3S,4S,6R,7R)-4-formyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-3-carboxylate

methyl (1S,2R,3S,4S,6R,7R)-4-formyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-3-carboxylate (PubChem CID 10704524) has the molecular formula C10H12O6 and a molecular weight of 228.20 g/mol. Its IUPAC name is methyl (1S,2R,3S,4S,6R,7R)-4-formyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,3S,4S,6R,7R)-4-formyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-3-carboxylate
PubChem CID10704524
Molecular FormulaC10H12O6
Molecular Weight228.20 g/mol
Exact Mass228.06
IUPAC Namemethyl (1S,2R,3S,4S,6R,7R)-4-formyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-3-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2[C@@H]3OO[C@@H](O3)[C@@H]2C[C@@H]1C=O
InChIInChI=1S/C10H12O6/c1-13-8(12)6-4(3-11)2-5-7(6)10-14-9(5)15-16-10/h3-7,9-10H,2H2,1H3/t4-,5-,6+,7-,9-,10+/m1/s1
InChIKeySJKNESUVYKVASO-VWUMJQCQSA-N
XLogP-0.13
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 5-0.13
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'}

Analyze methyl (1S,2R,3S,4S,6R,7R)-4-formyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Hexahydro-1h-1,6-epoxycyclopenta[1,2-c:3,4-c']difuran-3,4-dione
CID 223841
(1S,2R,6R,7R)-3-pentanoyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde
CID 134937697
(1S,2R,6R,7R)-3-nonanoyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde
CID 134937698
(1S,2R,6R,7R)-3-acetyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde
CID 134986788
methyl 5-formyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-4-carboxylate
CID 144538170
9-Methoxy-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,11-trione
CID 163939837
(1S,2R,3S,4S,6R,7R)-3-acetyl-1-methyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde
CID 10537212
(1S,2R,3S,4S,6R,7R)-1-methyl-3-pentanoyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde
CID 10539824
(1S,2R,3S,4S,6R,7R)-1-methyl-3-(2-methylpropanoyl)-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde
CID 10562879
methyl (1S,2R,3S,4S,6R,7R)-4-formyl-1-methyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-3-carboxylate
CID 10586221
1-[(1S,2R,3S,4S,6R,7R)-4-deuteriocarbonyl-8,9,10-trioxatricyclo[5.2.1.02,6]decan-3-yl]ethanone
CID 10632374
(1R,2R,3S,4S,6R,7R)-3-acetyl-1-methoxy-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde
CID 10681606

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,3S,4S,6R,7R)-4-formyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-3-carboxylate?
The IUPAC name of methyl (1S,2R,3S,4S,6R,7R)-4-formyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-3-carboxylate (CID 10704524) is methyl (1S,2R,3S,4S,6R,7R)-4-formyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-3-carboxylate.
What is the SMILES notation for methyl (1S,2R,3S,4S,6R,7R)-4-formyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-3-carboxylate?
The canonical SMILES for methyl (1S,2R,3S,4S,6R,7R)-4-formyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-3-carboxylate is COC(=O)[C@@H]1[C@@H]2[C@@H]3OO[C@@H](O3)[C@@H]2C[C@@H]1C=O.
What is the InChIKey of methyl (1S,2R,3S,4S,6R,7R)-4-formyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-3-carboxylate?
The InChIKey is SJKNESUVYKVASO-VWUMJQCQSA-N. The full InChI is InChI=1S/C10H12O6/c1-13-8(12)6-4(3-11)2-5-7(6)10-14-9(5)15-16-10/h3-7,9-10H,2H2,1H3/t4-,5-,6+,7-,9-,10+/m1/s1.
What are the key properties of methyl (1S,2R,3S,4S,6R,7R)-4-formyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-3-carboxylate?
methyl (1S,2R,3S,4S,6R,7R)-4-formyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-3-carboxylate has a molecular weight of 228.20 g/mol, XLogP of -0.13, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,3S,4S,6R,7R)-4-formyl-8,9,10-trioxatricyclo[5.2.1.02,6]decane-3-carboxylate is sourced from PubChem (CID 10704524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).