4,11-dibenzyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-9-carbaldehyde

C22H22O6 — CID 175617266

IUPAC4,11-dibenzyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-9-carbaldehyde
SMILESO=CC1OC(Cc2ccccc2)OC2C1OC1OC(Cc3ccccc3)OC12
InChIInChI=1S/C22H22O6/c23-13-16-19-20(25-17(24-16)11-14-7-3-1-4-8-14)21-22(28-19)27-18(26-21)12-15-9-5-2-6-10-15/h1-10,13,16-22H,11-12H2
InChIKeyNCQULJKRYZKFDT-UHFFFAOYSA-N
MW382.41 g/mol
LogP2.25
Rot. Bonds5

About 4,11-dibenzyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-9-carbaldehyde

4,11-dibenzyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-9-carbaldehyde (PubChem CID 175617266) has the molecular formula C22H22O6 and a molecular weight of 382.41 g/mol. Its IUPAC name is 4,11-dibenzyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-9-carbaldehyde.

Molecular Properties

Compound Name4,11-dibenzyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-9-carbaldehyde
PubChem CID175617266
Molecular FormulaC22H22O6
Molecular Weight382.41 g/mol
Exact Mass382.14
IUPAC Name4,11-dibenzyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-9-carbaldehyde
SMILESO=CC1OC(Cc2ccccc2)OC2C1OC1OC(Cc3ccccc3)OC12
InChIInChI=1S/C22H22O6/c23-13-16-19-20(25-17(24-16)11-14-7-3-1-4-8-14)21-22(28-19)27-18(26-21)12-15-9-5-2-6-10-15/h1-10,13,16-22H,11-12H2
InChIKeyNCQULJKRYZKFDT-UHFFFAOYSA-N
XLogP2.25
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxyethanone
CID 11003851
4',5'-d]Pyran-5-yl)-methanone
CID 390935
(2S)-2-phenylmethoxy-2-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetaldehyde
CID 10981737
(2S)-2-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxyacetaldehyde
CID 11101384
(3aR,5S,6S,6aR)-6-phenylmethoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-carbaldehyde
CID 15928486
benzyl (1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate
CID 23660295
(3aR,4S,6R,6aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carbaldehyde
CID 101672205
(3aS,4R,6R,6aS)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carbaldehyde
CID 134852530
(3S)-3-phenyl-3-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanal
CID 134961158
(3aS,5R)-2,2-dimethyl-6-phenylmethoxy-3a-(phenylmethoxymethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-5-carbaldehyde
CID 135024155
(4S,7S)-4-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carbaldehyde
CID 164668437
5-(5-Formyl-2-phenyl-1,3-dioxolan-4-yl)-2-phenyl-1,3-dioxolane-4-carbaldehyde
CID 278413

Frequently Asked Questions

What is the IUPAC name of 4,11-dibenzyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-9-carbaldehyde?
The IUPAC name of 4,11-dibenzyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-9-carbaldehyde (CID 175617266) is 4,11-dibenzyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-9-carbaldehyde.
What is the SMILES notation for 4,11-dibenzyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-9-carbaldehyde?
The canonical SMILES for 4,11-dibenzyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-9-carbaldehyde is O=CC1OC(Cc2ccccc2)OC2C1OC1OC(Cc3ccccc3)OC12.
What is the InChIKey of 4,11-dibenzyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-9-carbaldehyde?
The InChIKey is NCQULJKRYZKFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O6/c23-13-16-19-20(25-17(24-16)11-14-7-3-1-4-8-14)21-22(28-19)27-18(26-21)12-15-9-5-2-6-10-15/h1-10,13,16-22H,11-12H2.
What are the key properties of 4,11-dibenzyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-9-carbaldehyde?
4,11-dibenzyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-9-carbaldehyde has a molecular weight of 382.41 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-dibenzyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-9-carbaldehyde is sourced from PubChem (CID 175617266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).