2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetaldehyde

C13H20O6 — CID 11821742

IUPAC2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetaldehyde
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](CC=O)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C13H20O6/c1-12(2)16-8-7(5-6-14)15-11-10(9(8)17-12)18-13(3,4)19-11/h6-11H,5H2,1-4H3/t7-,8+,9+,10-,11-/m1/s1
InChIKeyJUJXTRGLAWVWAM-ZKKRXERASA-N
MW272.30 g/mol
LogP0.97
Rot. Bonds2

About 2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetaldehyde

2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetaldehyde (PubChem CID 11821742) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetaldehyde
PubChem CID11821742
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetaldehyde
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](CC=O)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C13H20O6/c1-12(2)16-8-7(5-6-14)15-11-10(9(8)17-12)18-13(3,4)19-11/h6-11H,5H2,1-4H3/t7-,8+,9+,10-,11-/m1/s1
InChIKeyJUJXTRGLAWVWAM-ZKKRXERASA-N
XLogP0.97
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2:3,4-Di-O-isopropylidene-alpha-D-galacto-hexadialdo-1,5-pyranose
CID 10879754
2,3:4,6-Di-O-isopropylidene-L-Sorbosone
CID 10978128
Galactopyranuronic acid, 1,2:3,4-di-O-isopropylidene-, methyl ester, alpha-D-
CID 540895
1,2,3,4-DI-O-Isopropylidene-alpha-D-galacturonic acid methyl ester
CID 10085493
1,2:3,4-Di-O-isopropylidene-alpha-L-galactohexodialdo-1,5-pyranose
CID 11242348
(1R,2S,6S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbaldehyde
CID 132120330
2,2,7,7-Tetramethyltetrahydrobis[1,3]dioxolo[4,5-b:4',5'-d]pyran-3alpha-carboxaldehyde
CID 540097
(3aR,4R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one
CID 10849780
(1S,2R,6R,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbaldehyde
CID 11311455
4,4,11,11-Tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbaldehyde
CID 12805133
(4S,5R)-5-[(R)-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-(methoxymethoxy)methyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 16037431
(3aR,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one
CID 134882901

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetaldehyde?
The IUPAC name of 2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetaldehyde (CID 11821742) is 2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetaldehyde.
What is the SMILES notation for 2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetaldehyde?
The canonical SMILES for 2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetaldehyde is CC1(C)O[C@H]2[C@@H](O1)[C@@H](CC=O)O[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of 2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetaldehyde?
The InChIKey is JUJXTRGLAWVWAM-ZKKRXERASA-N. The full InChI is InChI=1S/C13H20O6/c1-12(2)16-8-7(5-6-14)15-11-10(9(8)17-12)18-13(3,4)19-11/h6-11H,5H2,1-4H3/t7-,8+,9+,10-,11-/m1/s1.
What are the key properties of 2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetaldehyde?
2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetaldehyde has a molecular weight of 272.30 g/mol, XLogP of 0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetaldehyde is sourced from PubChem (CID 11821742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).