(1R,5S)-2,2,3-trimethoxy-8-oxabicyclo[3.2.1]oct-6-ene-3-carbaldehyde

C11H16O5 — CID 101360974

IUPAC(1R,5S)-2,2,3-trimethoxy-8-oxabicyclo[3.2.1]oct-6-ene-3-carbaldehyde
SMILESCOC1(C=O)C[C@H]2C=C[C@@H](O2)C1(OC)OC
InChIInChI=1S/C11H16O5/c1-13-10(7-12)6-8-4-5-9(16-8)11(10,14-2)15-3/h4-5,7-9H,6H2,1-3H3/t8-,9-,10?/m1/s1
InChIKeyNNBPAINHSJKWOA-MGRQHWMJSA-N
MW228.24 g/mol
LogP0.29
Rot. Bonds4

About (1R,5S)-2,2,3-trimethoxy-8-oxabicyclo[3.2.1]oct-6-ene-3-carbaldehyde

(1R,5S)-2,2,3-trimethoxy-8-oxabicyclo[3.2.1]oct-6-ene-3-carbaldehyde (PubChem CID 101360974) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is (1R,5S)-2,2,3-trimethoxy-8-oxabicyclo[3.2.1]oct-6-ene-3-carbaldehyde.

Molecular Properties

Compound Name(1R,5S)-2,2,3-trimethoxy-8-oxabicyclo[3.2.1]oct-6-ene-3-carbaldehyde
PubChem CID101360974
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name(1R,5S)-2,2,3-trimethoxy-8-oxabicyclo[3.2.1]oct-6-ene-3-carbaldehyde
SMILESCOC1(C=O)C[C@H]2C=C[C@@H](O2)C1(OC)OC
InChIInChI=1S/C11H16O5/c1-13-10(7-12)6-8-4-5-9(16-8)11(10,14-2)15-3/h4-5,7-9H,6H2,1-3H3/t8-,9-,10?/m1/s1
InChIKeyNNBPAINHSJKWOA-MGRQHWMJSA-N
XLogP0.29
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (1R,2R,4R)-2-fluoro-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 90383829
(1S,1'R,3R,4'R)-spiro[1,3-dithiolane-2,5'-7-oxabicyclo[2.2.1]hept-2-ene] 1,3-dioxide
CID 122405491
ethyl (3S)-3-(2-bromo-7-oxabicyclo[2.2.1]hept-5-en-2-yl)-3-hydroxypropanoate
CID 134965097
tert-butyl (2-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl) carbonate
CID 22619006
(1R,2R,4R)-2-(aminomethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-ol
CID 55288942
dimethyl (1R,3R,6R,8R)-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene-2,7-dicarboxylate
CID 98156668
(1R,1'S,3S,4'S)-spiro[1λ4,3λ4-benzodithiole-2,5'-7-oxabicyclo[2.2.1]hept-2-ene] 1,3-dioxide
CID 122411370
3-tert-butyl-8-oxabicyclo[3.2.1]oct-6-en-3-ol
CID 76587625
methyl 3-hydroxy-2-oxabicyclo[3.3.1]non-7-ene-5-carboxylate
CID 130146474
1-methoxy-3,5-dimethylcyclohexane-1-carbaldehyde
CID 126997189
3-(methoxymethylidene)-8-oxabicyclo[3.2.1]oct-6-ene
CID 18173092
methyl (1S,3S,4R)-2-oxabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 101100515

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-2,2,3-trimethoxy-8-oxabicyclo[3.2.1]oct-6-ene-3-carbaldehyde?
The IUPAC name of (1R,5S)-2,2,3-trimethoxy-8-oxabicyclo[3.2.1]oct-6-ene-3-carbaldehyde (CID 101360974) is (1R,5S)-2,2,3-trimethoxy-8-oxabicyclo[3.2.1]oct-6-ene-3-carbaldehyde.
What is the SMILES notation for (1R,5S)-2,2,3-trimethoxy-8-oxabicyclo[3.2.1]oct-6-ene-3-carbaldehyde?
The canonical SMILES for (1R,5S)-2,2,3-trimethoxy-8-oxabicyclo[3.2.1]oct-6-ene-3-carbaldehyde is COC1(C=O)C[C@H]2C=C[C@@H](O2)C1(OC)OC.
What is the InChIKey of (1R,5S)-2,2,3-trimethoxy-8-oxabicyclo[3.2.1]oct-6-ene-3-carbaldehyde?
The InChIKey is NNBPAINHSJKWOA-MGRQHWMJSA-N. The full InChI is InChI=1S/C11H16O5/c1-13-10(7-12)6-8-4-5-9(16-8)11(10,14-2)15-3/h4-5,7-9H,6H2,1-3H3/t8-,9-,10?/m1/s1.
What are the key properties of (1R,5S)-2,2,3-trimethoxy-8-oxabicyclo[3.2.1]oct-6-ene-3-carbaldehyde?
(1R,5S)-2,2,3-trimethoxy-8-oxabicyclo[3.2.1]oct-6-ene-3-carbaldehyde has a molecular weight of 228.24 g/mol, XLogP of 0.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-2,2,3-trimethoxy-8-oxabicyclo[3.2.1]oct-6-ene-3-carbaldehyde is sourced from PubChem (CID 101360974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).