(3aS,4S,5R,6R,6aR)-1-benzyl-4,5,6-tris(phenylmethoxy)-6a-(phenylmethoxymethyl)-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole

C42H43NO5 — CID 101489176

IUPAC(3aS,4S,5R,6R,6aR)-1-benzyl-4,5,6-tris(phenylmethoxy)-6a-(phenylmethoxymethyl)-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole
SMILESc1ccc(COC[C@@]23[C@@H](CON2Cc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]3OCc2ccccc2)cc1
InChIInChI=1S/C42H43NO5/c1-6-16-33(17-7-1)26-43-42(32-44-27-34-18-8-2-9-19-34)38(31-48-43)39(45-28-35-20-10-3-11-21-35)40(46-29-36-22-12-4-13-23-36)41(42)47-30-37-24-14-5-15-25-37/h1-25,38-41H,26-32H2/t38-,39-,40+,41-,42-/m0/s1
InChIKeyURQJTODJYDHZTP-SRWPCTQNSA-N
MW641.81 g/mol
LogP7.78
Rot. Bonds15

About (3aS,4S,5R,6R,6aR)-1-benzyl-4,5,6-tris(phenylmethoxy)-6a-(phenylmethoxymethyl)-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole

(3aS,4S,5R,6R,6aR)-1-benzyl-4,5,6-tris(phenylmethoxy)-6a-(phenylmethoxymethyl)-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole (PubChem CID 101489176) has the molecular formula C42H43NO5 and a molecular weight of 641.81 g/mol. Its IUPAC name is (3aS,4S,5R,6R,6aR)-1-benzyl-4,5,6-tris(phenylmethoxy)-6a-(phenylmethoxymethyl)-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole.

Molecular Properties

Compound Name(3aS,4S,5R,6R,6aR)-1-benzyl-4,5,6-tris(phenylmethoxy)-6a-(phenylmethoxymethyl)-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole
PubChem CID101489176
Molecular FormulaC42H43NO5
Molecular Weight641.81 g/mol
Exact Mass641.31
IUPAC Name(3aS,4S,5R,6R,6aR)-1-benzyl-4,5,6-tris(phenylmethoxy)-6a-(phenylmethoxymethyl)-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole
SMILESc1ccc(COC[C@@]23[C@@H](CON2Cc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]3OCc2ccccc2)cc1
InChIInChI=1S/C42H43NO5/c1-6-16-33(17-7-1)26-43-42(32-44-27-34-18-8-2-9-19-34)38(31-48-43)39(45-28-35-20-10-3-11-21-35)40(46-29-36-22-12-4-13-23-36)41(42)47-30-37-24-14-5-15-25-37/h1-25,38-41H,26-32H2/t38-,39-,40+,41-,42-/m0/s1
InChIKeyURQJTODJYDHZTP-SRWPCTQNSA-N
XLogP7.78
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.81
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aS,4S,5R,6R,6aR)-1-benzyl-4,5,6-tris(phenylmethoxy)-6a-(phenylmethoxymethyl)-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole with MolForge

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Related Compounds

(1R,2S,3S,4R,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-2-(phenylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane
CID 23241381
(4S,5R,6S)-1-benzyl-4-(hydroxymethyl)-5-phenylmethoxy-3a,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-4,6-diol
CID 134833173
(2R,3S,4R,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-2-ol
CID 134856100
(3S,4R,5R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-2-ol
CID 14427833
2,3,4-tris(phenylmethoxy)-1-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane
CID 175814041
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
(2R,3R,4S,5R)-5-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 140986765
(3aS,4S,5R,6R,6aR)-4,5,6-tris(phenylmethoxy)-3a-(phenylmethoxymethyl)-4,5,6,6a-tetrahydrocyclopenta[d][1,3,2]dioxathiole 2,2-dioxide
CID 10555593
(3aR,4S,5R,6R,6aS)-4,5,6-tris(phenylmethoxy)-3a-(phenylmethoxymethyl)-4,5,6,6a-tetrahydrocyclopenta[d][1,3,2]dioxathiole 2,2-dioxide
CID 10746180
(2S,3R,4S,5R)-2-chloro-3,4,5-tris(phenylmethoxy)oxane
CID 129175845
(3R,4S,5R,6R)-2-chloro-2-methyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 58018263
(2R,3S,4S,5R)-1-benzyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 124545934

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5R,6R,6aR)-1-benzyl-4,5,6-tris(phenylmethoxy)-6a-(phenylmethoxymethyl)-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole?
The IUPAC name of (3aS,4S,5R,6R,6aR)-1-benzyl-4,5,6-tris(phenylmethoxy)-6a-(phenylmethoxymethyl)-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole (CID 101489176) is (3aS,4S,5R,6R,6aR)-1-benzyl-4,5,6-tris(phenylmethoxy)-6a-(phenylmethoxymethyl)-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole.
What is the SMILES notation for (3aS,4S,5R,6R,6aR)-1-benzyl-4,5,6-tris(phenylmethoxy)-6a-(phenylmethoxymethyl)-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole?
The canonical SMILES for (3aS,4S,5R,6R,6aR)-1-benzyl-4,5,6-tris(phenylmethoxy)-6a-(phenylmethoxymethyl)-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole is c1ccc(COC[C@@]23[C@@H](CON2Cc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]3OCc2ccccc2)cc1.
What is the InChIKey of (3aS,4S,5R,6R,6aR)-1-benzyl-4,5,6-tris(phenylmethoxy)-6a-(phenylmethoxymethyl)-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole?
The InChIKey is URQJTODJYDHZTP-SRWPCTQNSA-N. The full InChI is InChI=1S/C42H43NO5/c1-6-16-33(17-7-1)26-43-42(32-44-27-34-18-8-2-9-19-34)38(31-48-43)39(45-28-35-20-10-3-11-21-35)40(46-29-36-22-12-4-13-23-36)41(42)47-30-37-24-14-5-15-25-37/h1-25,38-41H,26-32H2/t38-,39-,40+,41-,42-/m0/s1.
What are the key properties of (3aS,4S,5R,6R,6aR)-1-benzyl-4,5,6-tris(phenylmethoxy)-6a-(phenylmethoxymethyl)-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole?
(3aS,4S,5R,6R,6aR)-1-benzyl-4,5,6-tris(phenylmethoxy)-6a-(phenylmethoxymethyl)-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole has a molecular weight of 641.81 g/mol, XLogP of 7.78, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5R,6R,6aR)-1-benzyl-4,5,6-tris(phenylmethoxy)-6a-(phenylmethoxymethyl)-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole is sourced from PubChem (CID 101489176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).