(2S)-2-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxyacetaldehyde

C23H26O6 — CID 11101384

IUPAC(2S)-2-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxyacetaldehyde
SMILESCC1(C)O[C@H]2O[C@H]([C@@H](C=O)OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C23H26O6/c1-23(2)28-21-20(26-15-17-11-7-4-8-12-17)19(27-22(21)29-23)18(13-24)25-14-16-9-5-3-6-10-16/h3-13,18-22H,14-15H2,1-2H3/t18-,19-,20+,21-,22-/m1/s1
InChIKeyAHBVSQBWZKWSIJ-QMCAAQAGSA-N
MW398.46 g/mol
LogP3.23
Rot. Bonds8

About (2S)-2-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxyacetaldehyde

(2S)-2-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxyacetaldehyde (PubChem CID 11101384) has the molecular formula C23H26O6 and a molecular weight of 398.46 g/mol. Its IUPAC name is (2S)-2-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxyacetaldehyde.

Molecular Properties

Compound Name(2S)-2-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxyacetaldehyde
PubChem CID11101384
Molecular FormulaC23H26O6
Molecular Weight398.46 g/mol
Exact Mass398.17
IUPAC Name(2S)-2-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxyacetaldehyde
SMILESCC1(C)O[C@H]2O[C@H]([C@@H](C=O)OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C23H26O6/c1-23(2)28-21-20(26-15-17-11-7-4-8-12-17)19(27-22(21)29-23)18(13-24)25-14-16-9-5-3-6-10-16/h3-13,18-22H,14-15H2,1-2H3/t18-,19-,20+,21-,22-/m1/s1
InChIKeyAHBVSQBWZKWSIJ-QMCAAQAGSA-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'}

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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
1,6-Anhydro-4-O-benzyl-3-deoxy-beta-D-erythro-hexopyranos-2-ulose
CID 67930744
methyl (1S,3S,6R,8S)-3-phenyl-2,4,7-trioxabicyclo[4.2.0]octane-8-carboxylate
CID 11311250
(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,4R,4aR,6R,8aR)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carbaldehyde
CID 40488398
(3aR,6aR)-6-(benzyloxymethyl)-2,2-dimethyl-3aH-cyclopenta[d][1,3]dioxol-4(6aH)-one
CID 11000250
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
L-Idopyranuronic acid, 3-O-(phenylmethyl)-, methyl ester, triacetate
CID 10862793
(E)-1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3,4,4,5,5,5-heptafluoropent-2-en-1-one
CID 11271081

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxyacetaldehyde?
The IUPAC name of (2S)-2-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxyacetaldehyde (CID 11101384) is (2S)-2-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxyacetaldehyde.
What is the SMILES notation for (2S)-2-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxyacetaldehyde?
The canonical SMILES for (2S)-2-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxyacetaldehyde is CC1(C)O[C@H]2O[C@H]([C@@H](C=O)OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1.
What is the InChIKey of (2S)-2-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxyacetaldehyde?
The InChIKey is AHBVSQBWZKWSIJ-QMCAAQAGSA-N. The full InChI is InChI=1S/C23H26O6/c1-23(2)28-21-20(26-15-17-11-7-4-8-12-17)19(27-22(21)29-23)18(13-24)25-14-16-9-5-3-6-10-16/h3-13,18-22H,14-15H2,1-2H3/t18-,19-,20+,21-,22-/m1/s1.
What are the key properties of (2S)-2-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxyacetaldehyde?
(2S)-2-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxyacetaldehyde 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 (2S)-2-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxyacetaldehyde is sourced from PubChem (CID 11101384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).