(1R,2S,4R,5S)-4-(methoxymethyl)-2,5-dimethyl-8-oxa-3-selenabicyclo[3.2.1]octane-2-carbaldehyde

C11H18O3Se — CID 10016338

IUPAC(1R,2S,4R,5S)-4-(methoxymethyl)-2,5-dimethyl-8-oxa-3-selenabicyclo[3.2.1]octane-2-carbaldehyde
SMILESCOC[C@H]1[Se][C@](C)(C=O)[C@H]2CC[C@]1(C)O2
InChIInChI=1S/C11H18O3Se/c1-10-5-4-8(14-10)11(2,7-12)15-9(10)6-13-3/h7-9H,4-6H2,1-3H3/t8-,9-,10+,11-/m1/s1
InChIKeyDTTRCAMJQGJPSC-CHWFTXMASA-N
MW277.22 g/mol
LogP1.45
Rot. Bonds3

About (1R,2S,4R,5S)-4-(methoxymethyl)-2,5-dimethyl-8-oxa-3-selenabicyclo[3.2.1]octane-2-carbaldehyde

(1R,2S,4R,5S)-4-(methoxymethyl)-2,5-dimethyl-8-oxa-3-selenabicyclo[3.2.1]octane-2-carbaldehyde (PubChem CID 10016338) has the molecular formula C11H18O3Se and a molecular weight of 277.22 g/mol. Its IUPAC name is (1R,2S,4R,5S)-4-(methoxymethyl)-2,5-dimethyl-8-oxa-3-selenabicyclo[3.2.1]octane-2-carbaldehyde.

Molecular Properties

Compound Name(1R,2S,4R,5S)-4-(methoxymethyl)-2,5-dimethyl-8-oxa-3-selenabicyclo[3.2.1]octane-2-carbaldehyde
PubChem CID10016338
Molecular FormulaC11H18O3Se
Molecular Weight277.22 g/mol
Exact Mass278.04
IUPAC Name(1R,2S,4R,5S)-4-(methoxymethyl)-2,5-dimethyl-8-oxa-3-selenabicyclo[3.2.1]octane-2-carbaldehyde
SMILESCOC[C@H]1[Se][C@](C)(C=O)[C@H]2CC[C@]1(C)O2
InChIInChI=1S/C11H18O3Se/c1-10-5-4-8(14-10)11(2,7-12)15-9(10)6-13-3/h7-9H,4-6H2,1-3H3/t8-,9-,10+,11-/m1/s1
InChIKeyDTTRCAMJQGJPSC-CHWFTXMASA-N
XLogP1.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.22
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,5S)-4-(methoxymethyl)-2,5-dimethyl-8-oxa-3-selenabicyclo[3.2.1]octane-2-carbaldehyde?
The IUPAC name of (1R,2S,4R,5S)-4-(methoxymethyl)-2,5-dimethyl-8-oxa-3-selenabicyclo[3.2.1]octane-2-carbaldehyde (CID 10016338) is (1R,2S,4R,5S)-4-(methoxymethyl)-2,5-dimethyl-8-oxa-3-selenabicyclo[3.2.1]octane-2-carbaldehyde.
What is the SMILES notation for (1R,2S,4R,5S)-4-(methoxymethyl)-2,5-dimethyl-8-oxa-3-selenabicyclo[3.2.1]octane-2-carbaldehyde?
The canonical SMILES for (1R,2S,4R,5S)-4-(methoxymethyl)-2,5-dimethyl-8-oxa-3-selenabicyclo[3.2.1]octane-2-carbaldehyde is COC[C@H]1[Se][C@](C)(C=O)[C@H]2CC[C@]1(C)O2.
What is the InChIKey of (1R,2S,4R,5S)-4-(methoxymethyl)-2,5-dimethyl-8-oxa-3-selenabicyclo[3.2.1]octane-2-carbaldehyde?
The InChIKey is DTTRCAMJQGJPSC-CHWFTXMASA-N. The full InChI is InChI=1S/C11H18O3Se/c1-10-5-4-8(14-10)11(2,7-12)15-9(10)6-13-3/h7-9H,4-6H2,1-3H3/t8-,9-,10+,11-/m1/s1.
What are the key properties of (1R,2S,4R,5S)-4-(methoxymethyl)-2,5-dimethyl-8-oxa-3-selenabicyclo[3.2.1]octane-2-carbaldehyde?
(1R,2S,4R,5S)-4-(methoxymethyl)-2,5-dimethyl-8-oxa-3-selenabicyclo[3.2.1]octane-2-carbaldehyde has a molecular weight of 277.22 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,5S)-4-(methoxymethyl)-2,5-dimethyl-8-oxa-3-selenabicyclo[3.2.1]octane-2-carbaldehyde is sourced from PubChem (CID 10016338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).