3-[[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxymethyl]-5-tert-butyl-2-hydroxybenzaldehyde

C48H68O16 — CID 139069977

IUPAC3-[[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxymethyl]-5-tert-butyl-2-hydroxybenzaldehyde
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H](OCc1cc(C(C)(C)C)cc(C=O)c1O)O[C@@H]2[C@H]1COC(C)(C)O1.CC1(C)O[C@@H]2[C@H](O1)[C@H](OCc1cc(C(C)(C)C)cc(C=O)c1O)O[C@@H]2[C@H]1COC(C)(C)O1
InChIInChI=1S/2C24H34O8/c2*1-22(2,3)15-8-13(10-25)17(26)14(9-15)11-27-21-20-19(31-24(6,7)32-20)18(29-21)16-12-28-23(4,5)30-16/h2*8-10,16,18-21,26H,11-12H2,1-7H3/t2*16-,18-,19+,20+,21-/m11/s1
InChIKeyYDNZDKITQIINSF-NILBLGFKSA-N
MW901.06 g/mol
LogP6.83
Rot. Bonds10

About 3-[[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxymethyl]-5-tert-butyl-2-hydroxybenzaldehyde

3-[[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxymethyl]-5-tert-butyl-2-hydroxybenzaldehyde (PubChem CID 139069977) has the molecular formula C48H68O16 and a molecular weight of 901.06 g/mol. Its IUPAC name is 3-[[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxymethyl]-5-tert-butyl-2-hydroxybenzaldehyde.

Molecular Properties

Compound Name3-[[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxymethyl]-5-tert-butyl-2-hydroxybenzaldehyde
PubChem CID139069977
Molecular FormulaC48H68O16
Molecular Weight901.06 g/mol
Exact Mass900.45
IUPAC Name3-[[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxymethyl]-5-tert-butyl-2-hydroxybenzaldehyde
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H](OCc1cc(C(C)(C)C)cc(C=O)c1O)O[C@@H]2[C@H]1COC(C)(C)O1.CC1(C)O[C@@H]2[C@H](O1)[C@H](OCc1cc(C(C)(C)C)cc(C=O)c1O)O[C@@H]2[C@H]1COC(C)(C)O1
InChIInChI=1S/2C24H34O8/c2*1-22(2,3)15-8-13(10-25)17(26)14(9-15)11-27-21-20-19(31-24(6,7)32-20)18(29-21)16-12-28-23(4,5)30-16/h2*8-10,16,18-21,26H,11-12H2,1-7H3/t2*16-,18-,19+,20+,21-/m11/s1
InChIKeyYDNZDKITQIINSF-NILBLGFKSA-N
XLogP6.83
TPSA185.36 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.06
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 3-[[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxymethyl]-5-tert-butyl-2-hydroxybenzaldehyde with MolForge

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Related Compounds

(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-(2,2,2-trifluoroethoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 102120302
[(3aS,4S,6S,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
CID 97302276
[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
CID 570543
[(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] N-ethylcarbamate
CID 101370528
(3aS,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-4-[1-(2-methylpropoxy)ethoxy]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 58860262
2-[[(1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]ethanol
CID 101335184
O-[(3aS,6R,6aR)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] methylsulfanylmethanethioate
CID 135077732
(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(9H-fluoren-9-yloxy)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 11247285
[(3aS,4R,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate
CID 130452800
methyl 2-[[(2R)-2-[[2-[[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]acetyl]amino]propanoyl]amino]acetate
CID 24763570
(3aR,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 12719632
(3aR,4R,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 11436871

Frequently Asked Questions

What is the IUPAC name of 3-[[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxymethyl]-5-tert-butyl-2-hydroxybenzaldehyde?
The IUPAC name of 3-[[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxymethyl]-5-tert-butyl-2-hydroxybenzaldehyde (CID 139069977) is 3-[[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxymethyl]-5-tert-butyl-2-hydroxybenzaldehyde.
What is the SMILES notation for 3-[[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxymethyl]-5-tert-butyl-2-hydroxybenzaldehyde?
The canonical SMILES for 3-[[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxymethyl]-5-tert-butyl-2-hydroxybenzaldehyde is CC1(C)O[C@@H]2[C@H](O1)[C@H](OCc1cc(C(C)(C)C)cc(C=O)c1O)O[C@@H]2[C@H]1COC(C)(C)O1.CC1(C)O[C@@H]2[C@H](O1)[C@H](OCc1cc(C(C)(C)C)cc(C=O)c1O)O[C@@H]2[C@H]1COC(C)(C)O1.
What is the InChIKey of 3-[[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxymethyl]-5-tert-butyl-2-hydroxybenzaldehyde?
The InChIKey is YDNZDKITQIINSF-NILBLGFKSA-N. The full InChI is InChI=1S/2C24H34O8/c2*1-22(2,3)15-8-13(10-25)17(26)14(9-15)11-27-21-20-19(31-24(6,7)32-20)18(29-21)16-12-28-23(4,5)30-16/h2*8-10,16,18-21,26H,11-12H2,1-7H3/t2*16-,18-,19+,20+,21-/m11/s1.
What are the key properties of 3-[[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxymethyl]-5-tert-butyl-2-hydroxybenzaldehyde?
3-[[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxymethyl]-5-tert-butyl-2-hydroxybenzaldehyde has a molecular weight of 901.06 g/mol, XLogP of 6.83, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxymethyl]-5-tert-butyl-2-hydroxybenzaldehyde is sourced from PubChem (CID 139069977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).