(3aS,4R,6R,6aS)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carbaldehyde

C16H20O5 — CID 134852530

IUPAC(3aS,4R,6R,6aS)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carbaldehyde
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H](C=O)O[C@@H]2COCc1ccccc1
InChIInChI=1S/C16H20O5/c1-16(2)20-14-12(8-17)19-13(15(14)21-16)10-18-9-11-6-4-3-5-7-11/h3-8,12-15H,9-10H2,1-2H3/t12-,13+,14+,15-/m0/s1
InChIKeyMMAOKCXXKDIWID-YJNKXOJESA-N
MW292.33 g/mol
LogP1.69
Rot. Bonds5

About (3aS,4R,6R,6aS)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carbaldehyde

(3aS,4R,6R,6aS)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carbaldehyde (PubChem CID 134852530) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is (3aS,4R,6R,6aS)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carbaldehyde.

Molecular Properties

Compound Name(3aS,4R,6R,6aS)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carbaldehyde
PubChem CID134852530
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Name(3aS,4R,6R,6aS)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carbaldehyde
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H](C=O)O[C@@H]2COCc1ccccc1
InChIInChI=1S/C16H20O5/c1-16(2)20-14-12(8-17)19-13(15(14)21-16)10-18-9-11-6-4-3-5-7-11/h3-8,12-15H,9-10H2,1-2H3/t12-,13+,14+,15-/m0/s1
InChIKeyMMAOKCXXKDIWID-YJNKXOJESA-N
XLogP1.69
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aS,4R,6R,6aS)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carbaldehyde with MolForge

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Related Compounds

3,6-Anhydro-2-deoxy-5,7-di-O-methyl-7-C-phenyl-D-glycero-D-ido-heptono-1,4-lactone
CID 139189248
3,6-Anhydro-2-deoxy-5,7-di-O-methyl-7-C-phenyl-L-glycero-D-ido-heptono-1,4-lactone
CID 139189249
(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyacetaldehyde
CID 390832
(2S,3R,3aR,6aR)-2-acetyl-3-phenylmethoxy-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one
CID 10891115
[(2R,3R,3aR,6aR)-5-oxo-3-phenylmethoxy-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate
CID 11033650
(2R,3R,3aS,6aR)-2-(hydroxymethyl)-3-phenylmethoxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 164617552
(2S,3R,3aS,6aR)-2-(hydroxymethyl)-3-phenylmethoxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 164625968
(3aR,6aR)-6-(benzyloxymethyl)-2,2-dimethyl-3aH-cyclopenta[d][1,3]dioxol-4(6aH)-one
CID 11000250
(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyacetaldehyde
CID 11128721
4-Allyl-4-benzyloxy-5-(2,2-dimethyl-[1,3]dioxolan-4-yl)-dihydro-furan-2,3-dione
CID 386046
6-(Benzyloxymethyl)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
CID 341170
6-(benzyloxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 355375

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6R,6aS)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carbaldehyde?
The IUPAC name of (3aS,4R,6R,6aS)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carbaldehyde (CID 134852530) is (3aS,4R,6R,6aS)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carbaldehyde.
What is the SMILES notation for (3aS,4R,6R,6aS)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carbaldehyde?
The canonical SMILES for (3aS,4R,6R,6aS)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carbaldehyde is CC1(C)O[C@@H]2[C@H](O1)[C@H](C=O)O[C@@H]2COCc1ccccc1.
What is the InChIKey of (3aS,4R,6R,6aS)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carbaldehyde?
The InChIKey is MMAOKCXXKDIWID-YJNKXOJESA-N. The full InChI is InChI=1S/C16H20O5/c1-16(2)20-14-12(8-17)19-13(15(14)21-16)10-18-9-11-6-4-3-5-7-11/h3-8,12-15H,9-10H2,1-2H3/t12-,13+,14+,15-/m0/s1.
What are the key properties of (3aS,4R,6R,6aS)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carbaldehyde?
(3aS,4R,6R,6aS)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carbaldehyde has a molecular weight of 292.33 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6R,6aS)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carbaldehyde is sourced from PubChem (CID 134852530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).