2,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-3-carbaldehyde

C21H22O5 — CID 123219168

IUPAC2,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-3-carbaldehyde
SMILESO=CC1C(OCc2ccccc2)C2COC(O2)C1OCc1ccccc1
InChIInChI=1S/C21H22O5/c22-11-17-19(23-12-15-7-3-1-4-8-15)18-14-25-21(26-18)20(17)24-13-16-9-5-2-6-10-16/h1-11,17-21H,12-14H2
InChIKeyKZCJCKJKJWRDPQ-UHFFFAOYSA-N
MW354.40 g/mol
LogP2.73
Rot. Bonds7

About 2,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-3-carbaldehyde

2,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-3-carbaldehyde (PubChem CID 123219168) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is 2,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-3-carbaldehyde.

Molecular Properties

Compound Name2,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-3-carbaldehyde
PubChem CID123219168
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name2,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-3-carbaldehyde
SMILESO=CC1C(OCc2ccccc2)C2COC(O2)C1OCc1ccccc1
InChIInChI=1S/C21H22O5/c22-11-17-19(23-12-15-7-3-1-4-8-15)18-14-25-21(26-18)20(17)24-13-16-9-5-2-6-10-16/h1-11,17-21H,12-14H2
InChIKeyKZCJCKJKJWRDPQ-UHFFFAOYSA-N
XLogP2.73
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74021074
[(1R,2R,3S,4R,5R)-4-acetyloxy-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
CID 14033686
(1R,2S,3S,4R,5R)-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 12905001
(2R,4R,6R)-5-phenylmethoxy-3,8,9-trioxatricyclo[4.2.1.02,4]nonane
CID 88623037
(1S,2S,4S,6S)-5-phenylmethoxy-3,8,9-trioxatricyclo[4.2.1.02,4]nonane
CID 170910139
(1R,2R,4R,5S,6R)-5-phenylmethoxy-3,8,9-trioxatricyclo[4.2.1.02,4]nonane
CID 10900554
(1S,2R,4S,5S,6R)-3-benzyl-5-phenylmethoxy-7,9-dioxa-3-azatricyclo[4.2.1.02,4]nonane
CID 100925390
(1R,2R,3R,4S)-3-fluoro-4-methoxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane
CID 70384779
(1S,4R,5R,6R)-3-benzyl-5-phenylmethoxy-7,9-dioxa-3-azatricyclo[4.2.1.02,4]nonane
CID 11198091
(1S,2R,3S,4R,5R)-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane-2,4-diol
CID 99123038
(1R,2R,3S,4R,5R)-4-chloro-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 10880183
(1R,2R,3R,4R,5R)-3-ethoxy-4-methoxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane
CID 67930823

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-3-carbaldehyde?
The IUPAC name of 2,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-3-carbaldehyde (CID 123219168) is 2,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-3-carbaldehyde.
What is the SMILES notation for 2,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-3-carbaldehyde?
The canonical SMILES for 2,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-3-carbaldehyde is O=CC1C(OCc2ccccc2)C2COC(O2)C1OCc1ccccc1.
What is the InChIKey of 2,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-3-carbaldehyde?
The InChIKey is KZCJCKJKJWRDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O5/c22-11-17-19(23-12-15-7-3-1-4-8-15)18-14-25-21(26-18)20(17)24-13-16-9-5-2-6-10-16/h1-11,17-21H,12-14H2.
What are the key properties of 2,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-3-carbaldehyde?
2,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-3-carbaldehyde has a molecular weight of 354.40 g/mol, XLogP of 2.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-3-carbaldehyde is sourced from PubChem (CID 123219168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).