(3aR,5S,6R,6aR)-1-(2,2-dimethyl-1,3-dioxan-5-yl)-5,6-bis(phenylmethoxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole

C26H33NO5 — CID 90833033

IUPAC(3aR,5S,6R,6aR)-1-(2,2-dimethyl-1,3-dioxan-5-yl)-5,6-bis(phenylmethoxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole
SMILESCC1(C)OCC(N2OC[C@@H]3C[C@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@@H]32)CO1
InChIInChI=1S/C26H33NO5/c1-26(2)30-17-22(18-31-26)27-24-21(16-32-27)13-23(28-14-19-9-5-3-6-10-19)25(24)29-15-20-11-7-4-8-12-20/h3-12,21-25H,13-18H2,1-2H3/t21-,23-,24+,25-/m0/s1
InChIKeyHACAUJHWAIVJSF-CGBRIMPHSA-N
MW439.55 g/mol
LogP3.94
Rot. Bonds7

About (3aR,5S,6R,6aR)-1-(2,2-dimethyl-1,3-dioxan-5-yl)-5,6-bis(phenylmethoxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole

(3aR,5S,6R,6aR)-1-(2,2-dimethyl-1,3-dioxan-5-yl)-5,6-bis(phenylmethoxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole (PubChem CID 90833033) has the molecular formula C26H33NO5 and a molecular weight of 439.55 g/mol. Its IUPAC name is (3aR,5S,6R,6aR)-1-(2,2-dimethyl-1,3-dioxan-5-yl)-5,6-bis(phenylmethoxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole.

Molecular Properties

Compound Name(3aR,5S,6R,6aR)-1-(2,2-dimethyl-1,3-dioxan-5-yl)-5,6-bis(phenylmethoxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole
PubChem CID90833033
Molecular FormulaC26H33NO5
Molecular Weight439.55 g/mol
Exact Mass439.24
IUPAC Name(3aR,5S,6R,6aR)-1-(2,2-dimethyl-1,3-dioxan-5-yl)-5,6-bis(phenylmethoxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole
SMILESCC1(C)OCC(N2OC[C@@H]3C[C@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@@H]32)CO1
InChIInChI=1S/C26H33NO5/c1-26(2)30-17-22(18-31-26)27-24-21(16-32-27)13-23(28-14-19-9-5-3-6-10-19)25(24)29-15-20-11-7-4-8-12-20/h3-12,21-25H,13-18H2,1-2H3/t21-,23-,24+,25-/m0/s1
InChIKeyHACAUJHWAIVJSF-CGBRIMPHSA-N
XLogP3.94
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.55
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aR,5S,6R,6aR)-1-(2,2-dimethyl-1,3-dioxan-5-yl)-5,6-bis(phenylmethoxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole with MolForge

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Related Compounds

benzyl (3aR,5R,6S,6aR)-5,6-bis(phenylmethoxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole-1-carboxylate
CID 90928185
(4S,5S,7aR)-2,2-dimethyl-4,5,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
CID 71094798
2-[(1R,2S,3R)-2,3-bis(phenylmethoxy)cyclobutyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 132577301
(3R,4S,5S)-2-methyl-3,4,5-tris(phenylmethoxy)oxan-2-ol
CID 122386595
1-methyl-6-phenylmethoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazol-4-ol
CID 123554921
(1R,2R,3R,5S)-5-methyl-2,3-bis(phenylmethoxy)cyclohexan-1-ol
CID 59979356
[(1R,2R)-2-methoxycyclopropyl]oxymethylbenzene
CID 163224715
(1S,2R,4S,5R)-2,4-bis(phenylmethoxy)-6-oxabicyclo[3.1.0]hexane
CID 15567135
(2S,3S,4R,6S)-6-methyl-3,4-bis(phenylmethoxy)oxan-2-ol
CID 10042151
(5S)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-ol
CID 126612131
(1R,2S,3S,4R,6R)-2,3,4,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
CID 11756568
2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxane
CID 85248081

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6R,6aR)-1-(2,2-dimethyl-1,3-dioxan-5-yl)-5,6-bis(phenylmethoxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole?
The IUPAC name of (3aR,5S,6R,6aR)-1-(2,2-dimethyl-1,3-dioxan-5-yl)-5,6-bis(phenylmethoxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole (CID 90833033) is (3aR,5S,6R,6aR)-1-(2,2-dimethyl-1,3-dioxan-5-yl)-5,6-bis(phenylmethoxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole.
What is the SMILES notation for (3aR,5S,6R,6aR)-1-(2,2-dimethyl-1,3-dioxan-5-yl)-5,6-bis(phenylmethoxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole?
The canonical SMILES for (3aR,5S,6R,6aR)-1-(2,2-dimethyl-1,3-dioxan-5-yl)-5,6-bis(phenylmethoxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole is CC1(C)OCC(N2OC[C@@H]3C[C@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@@H]32)CO1.
What is the InChIKey of (3aR,5S,6R,6aR)-1-(2,2-dimethyl-1,3-dioxan-5-yl)-5,6-bis(phenylmethoxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole?
The InChIKey is HACAUJHWAIVJSF-CGBRIMPHSA-N. The full InChI is InChI=1S/C26H33NO5/c1-26(2)30-17-22(18-31-26)27-24-21(16-32-27)13-23(28-14-19-9-5-3-6-10-19)25(24)29-15-20-11-7-4-8-12-20/h3-12,21-25H,13-18H2,1-2H3/t21-,23-,24+,25-/m0/s1.
What are the key properties of (3aR,5S,6R,6aR)-1-(2,2-dimethyl-1,3-dioxan-5-yl)-5,6-bis(phenylmethoxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole?
(3aR,5S,6R,6aR)-1-(2,2-dimethyl-1,3-dioxan-5-yl)-5,6-bis(phenylmethoxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole has a molecular weight of 439.55 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6R,6aR)-1-(2,2-dimethyl-1,3-dioxan-5-yl)-5,6-bis(phenylmethoxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole is sourced from PubChem (CID 90833033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).