(3aS,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a-(phenylmethoxymethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-5-carbaldehyde

C23H26O6 — CID 11269526

IUPAC(3aS,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a-(phenylmethoxymethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-5-carbaldehyde
SMILESCC1(C)O[C@H]2[C@H](OCc3ccccc3)[C@H](C=O)O[C@@]2(COCc2ccccc2)O1
InChIInChI=1S/C23H26O6/c1-22(2)28-21-20(26-15-18-11-7-4-8-12-18)19(13-24)27-23(21,29-22)16-25-14-17-9-5-3-6-10-17/h3-13,19-21H,14-16H2,1-2H3/t19-,20+,21-,23-/m0/s1
InChIKeyQAGXBYLNOFBBRK-KGSLCBSSSA-N
MW398.46 g/mol
LogP3.23
Rot. Bonds8

About (3aS,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a-(phenylmethoxymethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-5-carbaldehyde

(3aS,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a-(phenylmethoxymethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-5-carbaldehyde (PubChem CID 11269526) has the molecular formula C23H26O6 and a molecular weight of 398.46 g/mol. Its IUPAC name is (3aS,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a-(phenylmethoxymethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-5-carbaldehyde.

Molecular Properties

Compound Name(3aS,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a-(phenylmethoxymethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-5-carbaldehyde
PubChem CID11269526
Molecular FormulaC23H26O6
Molecular Weight398.46 g/mol
Exact Mass398.17
IUPAC Name(3aS,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a-(phenylmethoxymethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-5-carbaldehyde
SMILESCC1(C)O[C@H]2[C@H](OCc3ccccc3)[C@H](C=O)O[C@@]2(COCc2ccccc2)O1
InChIInChI=1S/C23H26O6/c1-22(2)28-21-20(26-15-18-11-7-4-8-12-18)19(13-24)27-23(21,29-22)16-25-14-17-9-5-3-6-10-17/h3-13,19-21H,14-16H2,1-2H3/t19-,20+,21-,23-/m0/s1
InChIKeyQAGXBYLNOFBBRK-KGSLCBSSSA-N
XLogP3.23
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aS,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a-(phenylmethoxymethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-5-carbaldehyde with MolForge

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Related Compounds

(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydro(2,3,4,5-13C4)furano[2,3-d](4,5-13C2)[1,3]dioxole-5-carbaldehyde
CID 11022391
(2S,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 14039722
(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 11743535
(1R,2S,6S,8S,11R)-11-(diphenylphosphorylmethyl)-4,4-dimethyl-6-(phenylmethoxymethyl)-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane
CID 102035206
(2R,3R,4R,5S,6R)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde
CID 11091791
(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 88609007
(2R,3R,4S,5R)-5-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 140986765
(1S,3R,5R,7S)-3-methyl-5-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane-7-carbaldehyde
CID 101396472
(2S,3S,4R,5S)-5-deuterio-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 10788908
(2R,3S,4R,5S)-5-deuterio-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 10598895
(2S,3S,4R,5R)-5-(hexadecoxymethyl)-3,4-bis(phenylmethoxy)oxolane-2-carbaldehyde
CID 101388975
[(3aS,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]methyl 3-oxooctanoate
CID 10740808

Frequently Asked Questions

What is the IUPAC name of (3aS,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a-(phenylmethoxymethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-5-carbaldehyde?
The IUPAC name of (3aS,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a-(phenylmethoxymethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-5-carbaldehyde (CID 11269526) is (3aS,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a-(phenylmethoxymethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-5-carbaldehyde.
What is the SMILES notation for (3aS,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a-(phenylmethoxymethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-5-carbaldehyde?
The canonical SMILES for (3aS,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a-(phenylmethoxymethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-5-carbaldehyde is CC1(C)O[C@H]2[C@H](OCc3ccccc3)[C@H](C=O)O[C@@]2(COCc2ccccc2)O1.
What is the InChIKey of (3aS,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a-(phenylmethoxymethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-5-carbaldehyde?
The InChIKey is QAGXBYLNOFBBRK-KGSLCBSSSA-N. The full InChI is InChI=1S/C23H26O6/c1-22(2)28-21-20(26-15-18-11-7-4-8-12-18)19(13-24)27-23(21,29-22)16-25-14-17-9-5-3-6-10-17/h3-13,19-21H,14-16H2,1-2H3/t19-,20+,21-,23-/m0/s1.
What are the key properties of (3aS,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a-(phenylmethoxymethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-5-carbaldehyde?
(3aS,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a-(phenylmethoxymethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-5-carbaldehyde has a molecular weight of 398.46 g/mol, XLogP of 3.23, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a-(phenylmethoxymethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-5-carbaldehyde is sourced from PubChem (CID 11269526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).