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

C23H26O6 — CID 135024155

IUPAC(3aS,5R)-2,2-dimethyl-6-phenylmethoxy-3a-(phenylmethoxymethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-5-carbaldehyde
SMILESCC1(C)OC2C(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-XLLVLBFCSA-N
MW398.46 g/mol
LogP3.23
Rot. Bonds8

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

(3aS,5R)-2,2-dimethyl-6-phenylmethoxy-3a-(phenylmethoxymethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-5-carbaldehyde (PubChem CID 135024155) has the molecular formula C23H26O6 and a molecular weight of 398.46 g/mol. Its IUPAC name is (3aS,5R)-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)-2,2-dimethyl-6-phenylmethoxy-3a-(phenylmethoxymethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-5-carbaldehyde
PubChem CID135024155
Molecular FormulaC23H26O6
Molecular Weight398.46 g/mol
Exact Mass398.17
IUPAC Name(3aS,5R)-2,2-dimethyl-6-phenylmethoxy-3a-(phenylmethoxymethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-5-carbaldehyde
SMILESCC1(C)OC2C(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-XLLVLBFCSA-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)-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

(2R,3S,3aS,6aR)-2-benzyl-3-phenylmethoxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 72191682
(3R,4R,5R)-3,4-bis(benzyloxy)-5-((benzyloxy)methyl)dihydrofuran-2(3H)-one
CID 11004289
Dimethyl 3,5-diphenyltetrahydro-2,4-furandicarboxylate
CID 11836756
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
(3R,4R,5R)-3,4-Bis(benzyloxy)-5-((benzyloxy)-methyl)dihydrofuran-2(3H)-one
CID 562066
(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

Frequently Asked Questions

What is the IUPAC name of (3aS,5R)-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)-2,2-dimethyl-6-phenylmethoxy-3a-(phenylmethoxymethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-5-carbaldehyde (CID 135024155) is (3aS,5R)-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)-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)-2,2-dimethyl-6-phenylmethoxy-3a-(phenylmethoxymethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-5-carbaldehyde is CC1(C)OC2C(OCc3ccccc3)[C@H](C=O)O[C@@]2(COCc2ccccc2)O1.
What is the InChIKey of (3aS,5R)-2,2-dimethyl-6-phenylmethoxy-3a-(phenylmethoxymethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-5-carbaldehyde?
The InChIKey is QAGXBYLNOFBBRK-XLLVLBFCSA-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)-2,2-dimethyl-6-phenylmethoxy-3a-(phenylmethoxymethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-5-carbaldehyde?
(3aS,5R)-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)-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 135024155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).