2-[(1R,2S,3R,6S,8S)-2,3,6-trimethyl-9-oxo-10,11-dioxatricyclo[6.2.1.02,6]undecan-8-yl]acetaldehyde

C14H20O4 — CID 162972026

IUPAC2-[(1R,2S,3R,6S,8S)-2,3,6-trimethyl-9-oxo-10,11-dioxatricyclo[6.2.1.02,6]undecan-8-yl]acetaldehyde
SMILESC[C@@H]1CC[C@@]2(C)C[C@@]3(CC=O)O[C@H](OC3=O)[C@@]12C
InChIInChI=1S/C14H20O4/c1-9-4-5-12(2)8-14(6-7-15)10(16)17-11(18-14)13(9,12)3/h7,9,11H,4-6,8H2,1-3H3/t9-,11+,12+,13-,14-/m1/s1
InChIKeyAAASSMYLGARPJZ-FYGCWZCISA-N
MW252.31 g/mol
LogP2.06
Rot. Bonds2

About 2-[(1R,2S,3R,6S,8S)-2,3,6-trimethyl-9-oxo-10,11-dioxatricyclo[6.2.1.02,6]undecan-8-yl]acetaldehyde

2-[(1R,2S,3R,6S,8S)-2,3,6-trimethyl-9-oxo-10,11-dioxatricyclo[6.2.1.02,6]undecan-8-yl]acetaldehyde (PubChem CID 162972026) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-[(1R,2S,3R,6S,8S)-2,3,6-trimethyl-9-oxo-10,11-dioxatricyclo[6.2.1.02,6]undecan-8-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(1R,2S,3R,6S,8S)-2,3,6-trimethyl-9-oxo-10,11-dioxatricyclo[6.2.1.02,6]undecan-8-yl]acetaldehyde
PubChem CID162972026
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name2-[(1R,2S,3R,6S,8S)-2,3,6-trimethyl-9-oxo-10,11-dioxatricyclo[6.2.1.02,6]undecan-8-yl]acetaldehyde
SMILESC[C@@H]1CC[C@@]2(C)C[C@@]3(CC=O)O[C@H](OC3=O)[C@@]12C
InChIInChI=1S/C14H20O4/c1-9-4-5-12(2)8-14(6-7-15)10(16)17-11(18-14)13(9,12)3/h7,9,11H,4-6,8H2,1-3H3/t9-,11+,12+,13-,14-/m1/s1
InChIKeyAAASSMYLGARPJZ-FYGCWZCISA-N
XLogP2.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(1R,2S,3R,6S,8S)-2,3,6-trimethyl-9-oxo-10,11-dioxatricyclo[6.2.1.02,6]undecan-8-yl]acetaldehyde with MolForge

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Related Compounds

2-(4-methylpiperidin-4-yl)acetaldehyde
CID 59311929
2-(2-methoxy-3,6-dimethyloxan-2-yl)acetaldehyde
CID 171562499
3,3,7,7-tetramethyl-4a,7a,8,9,10,11-hexahydro-[1,2,4]trioxino[6,5-j]isochromen-6-one
CID 57258019
2-(1-methylcyclopropyl)acetaldehyde
CID 13464501
2-(1-ethenyl-4-methylcyclohexyl)acetaldehyde
CID 130026349
(1R,5S,7S,10R)-5,7,10-trimethyltricyclo[5.3.1.01,5]undecan-11-one
CID 11790397
2-(1-methyl-2-oxo-5-propan-2-ylcyclopentyl)acetaldehyde
CID 86213229
1-hydroxy-8,10,10-trimethyl-3,5-dioxatetracyclo[6.5.1.04,14.011,14]tetradecane-2,6-dione
CID 73172463
2-(2,2,3-trimethylcyclopentyl)acetaldehyde
CID 22414255
2-(1-amino-4-methylcyclohexyl)acetaldehyde
CID 167728630
2-[(1R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclopentyl]acetaldehyde
CID 125449879
(4R)-3,3,4-trimethyl-2-oxocyclohexane-1-carbaldehyde
CID 90686947

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,3R,6S,8S)-2,3,6-trimethyl-9-oxo-10,11-dioxatricyclo[6.2.1.02,6]undecan-8-yl]acetaldehyde?
The IUPAC name of 2-[(1R,2S,3R,6S,8S)-2,3,6-trimethyl-9-oxo-10,11-dioxatricyclo[6.2.1.02,6]undecan-8-yl]acetaldehyde (CID 162972026) is 2-[(1R,2S,3R,6S,8S)-2,3,6-trimethyl-9-oxo-10,11-dioxatricyclo[6.2.1.02,6]undecan-8-yl]acetaldehyde.
What is the SMILES notation for 2-[(1R,2S,3R,6S,8S)-2,3,6-trimethyl-9-oxo-10,11-dioxatricyclo[6.2.1.02,6]undecan-8-yl]acetaldehyde?
The canonical SMILES for 2-[(1R,2S,3R,6S,8S)-2,3,6-trimethyl-9-oxo-10,11-dioxatricyclo[6.2.1.02,6]undecan-8-yl]acetaldehyde is C[C@@H]1CC[C@@]2(C)C[C@@]3(CC=O)O[C@H](OC3=O)[C@@]12C.
What is the InChIKey of 2-[(1R,2S,3R,6S,8S)-2,3,6-trimethyl-9-oxo-10,11-dioxatricyclo[6.2.1.02,6]undecan-8-yl]acetaldehyde?
The InChIKey is AAASSMYLGARPJZ-FYGCWZCISA-N. The full InChI is InChI=1S/C14H20O4/c1-9-4-5-12(2)8-14(6-7-15)10(16)17-11(18-14)13(9,12)3/h7,9,11H,4-6,8H2,1-3H3/t9-,11+,12+,13-,14-/m1/s1.
What are the key properties of 2-[(1R,2S,3R,6S,8S)-2,3,6-trimethyl-9-oxo-10,11-dioxatricyclo[6.2.1.02,6]undecan-8-yl]acetaldehyde?
2-[(1R,2S,3R,6S,8S)-2,3,6-trimethyl-9-oxo-10,11-dioxatricyclo[6.2.1.02,6]undecan-8-yl]acetaldehyde has a molecular weight of 252.31 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,3R,6S,8S)-2,3,6-trimethyl-9-oxo-10,11-dioxatricyclo[6.2.1.02,6]undecan-8-yl]acetaldehyde is sourced from PubChem (CID 162972026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).