2-[(7S,8R)-8-(2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-7-yl]acetaldehyde

C11H16O4 — CID 12783068

IUPAC2-[(7S,8R)-8-(2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-7-yl]acetaldehyde
SMILESO=CC[C@@H]1CC2(C[C@@H]1CC=O)OCCO2
InChIInChI=1S/C11H16O4/c12-3-1-9-7-11(14-5-6-15-11)8-10(9)2-4-13/h3-4,9-10H,1-2,5-8H2/t9-,10+
InChIKeyXHLYTKIPWFQESR-AOOOYVTPSA-N
MW212.24 g/mol
LogP0.93
Rot. Bonds4

About 2-[(7S,8R)-8-(2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-7-yl]acetaldehyde

2-[(7S,8R)-8-(2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-7-yl]acetaldehyde (PubChem CID 12783068) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 2-[(7S,8R)-8-(2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-7-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(7S,8R)-8-(2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-7-yl]acetaldehyde
PubChem CID12783068
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name2-[(7S,8R)-8-(2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-7-yl]acetaldehyde
SMILESO=CC[C@@H]1CC2(C[C@@H]1CC=O)OCCO2
InChIInChI=1S/C11H16O4/c12-3-1-9-7-11(14-5-6-15-11)8-10(9)2-4-13/h3-4,9-10H,1-2,5-8H2/t9-,10+
InChIKeyXHLYTKIPWFQESR-AOOOYVTPSA-N
XLogP0.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]-2-pentylcyclopentan-1-one
CID 135039758
Cyclopentane, 1-(S)-(2-methyl-1,3-dioxolan-2-yl)-2-(R)-formylmethyl-4-(R)-(2-methoxyethoxymethoxy)-
CID 560017
Spiro(1,3-dioxolane)-2,1'-(cyclopentacyclotridecan-4'-one)
CID 567356
methyl 2-[(8R,9R)-9-(2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 10681625
(7S,8R)-8-oxaldehydoyl-1,4-dioxaspiro[4.4]nonane-7-carbaldehyde
CID 11805998
6-(7-Hydroxyheptyl)-1,4-dioxaspiro[4.4]nonane-7-carbaldehyde
CID 20542891
2-(9-Propan-2-yl-1,4-dioxaspiro[4.4]nonan-8-yl)acetaldehyde
CID 21511369
9-Pentyl-1,4-dioxaspiro[4.4]nonane-8-carbaldehyde
CID 21511375
1,1-Ethylenedioxy-3-formylmethyl-2-n-pentyl-cyclopentane
CID 21511377
3-Methyl-1-(9-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)butan-2-one
CID 21511393
1-(9-Pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)propan-2-one
CID 21511402
(1'R,3'aR,6'aS)-spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde
CID 57065541

Frequently Asked Questions

What is the IUPAC name of 2-[(7S,8R)-8-(2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-7-yl]acetaldehyde?
The IUPAC name of 2-[(7S,8R)-8-(2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-7-yl]acetaldehyde (CID 12783068) is 2-[(7S,8R)-8-(2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-7-yl]acetaldehyde.
What is the SMILES notation for 2-[(7S,8R)-8-(2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-7-yl]acetaldehyde?
The canonical SMILES for 2-[(7S,8R)-8-(2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-7-yl]acetaldehyde is O=CC[C@@H]1CC2(C[C@@H]1CC=O)OCCO2.
What is the InChIKey of 2-[(7S,8R)-8-(2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-7-yl]acetaldehyde?
The InChIKey is XHLYTKIPWFQESR-AOOOYVTPSA-N. The full InChI is InChI=1S/C11H16O4/c12-3-1-9-7-11(14-5-6-15-11)8-10(9)2-4-13/h3-4,9-10H,1-2,5-8H2/t9-,10+.
What are the key properties of 2-[(7S,8R)-8-(2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-7-yl]acetaldehyde?
2-[(7S,8R)-8-(2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-7-yl]acetaldehyde has a molecular weight of 212.24 g/mol, XLogP of 0.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7S,8R)-8-(2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-7-yl]acetaldehyde is sourced from PubChem (CID 12783068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).