(5S,6R,7R,7aS)-7a-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole

C29H33NO4 — CID 134842652

IUPAC(5S,6R,7R,7aS)-7a-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole
SMILESC[C@@]12COCN1[C@@H](COCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H]2OCc1ccccc1
InChIInChI=1S/C29H33NO4/c1-29-21-32-22-30(29)26(20-31-17-23-11-5-2-6-12-23)27(33-18-24-13-7-3-8-14-24)28(29)34-19-25-15-9-4-10-16-25/h2-16,26-28H,17-22H2,1H3/t26-,27+,28-,29-/m0/s1
InChIKeyVWKYWEQZSQWNHV-CRNKYVSFSA-N
MW459.59 g/mol
LogP4.80
Rot. Bonds10

About (5S,6R,7R,7aS)-7a-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole

(5S,6R,7R,7aS)-7a-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole (PubChem CID 134842652) has the molecular formula C29H33NO4 and a molecular weight of 459.59 g/mol. Its IUPAC name is (5S,6R,7R,7aS)-7a-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole.

Molecular Properties

Compound Name(5S,6R,7R,7aS)-7a-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole
PubChem CID134842652
Molecular FormulaC29H33NO4
Molecular Weight459.59 g/mol
Exact Mass459.24
IUPAC Name(5S,6R,7R,7aS)-7a-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole
SMILESC[C@@]12COCN1[C@@H](COCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H]2OCc1ccccc1
InChIInChI=1S/C29H33NO4/c1-29-21-32-22-30(29)26(20-31-17-23-11-5-2-6-12-23)27(33-18-24-13-7-3-8-14-24)28(29)34-19-25-15-9-4-10-16-25/h2-16,26-28H,17-22H2,1H3/t26-,27+,28-,29-/m0/s1
InChIKeyVWKYWEQZSQWNHV-CRNKYVSFSA-N
XLogP4.80
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5S,6R,7R,7aS)-7a-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole with MolForge

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Related Compounds

(1R,2R,3R,8R)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 11339728
3,4-Bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine
CID 18426109
(2R,3R,4R)-3,4-Dibenzyloxy-2-benzyloxymethyl-1-(2,2,2-trifluoroethyl)pyrrolidine
CID 54509905
(3S,8S)-3-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]-8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 169315301
(3S,8S)-3-(fluoromethyl)-8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 169315450
(3S,8S)-3-(2,2,2-trifluoroethoxymethyl)-8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 169315680
(3S,8S)-3-[[1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-yl]oxymethyl]-8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 170359581
3-(Fluoromethyl)-8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 178065066
3-(2,2,2-Trifluoroethoxymethyl)-8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 178065069
(2R,3R,4R,5R)-2-but-3-enyl-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine
CID 24873902
(2R,3R,4R,5R)-2-ethenyl-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine
CID 25179827
[(1S,2S,4R,7R,8R,9R)-8,9-bis(phenylmethoxy)-3-oxa-6-azatricyclo[4.3.0.02,4]nonan-7-yl]methoxy-tert-butyl-dimethylsilane
CID 46178062

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7R,7aS)-7a-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole?
The IUPAC name of (5S,6R,7R,7aS)-7a-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole (CID 134842652) is (5S,6R,7R,7aS)-7a-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole.
What is the SMILES notation for (5S,6R,7R,7aS)-7a-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole?
The canonical SMILES for (5S,6R,7R,7aS)-7a-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole is C[C@@]12COCN1[C@@H](COCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H]2OCc1ccccc1.
What is the InChIKey of (5S,6R,7R,7aS)-7a-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole?
The InChIKey is VWKYWEQZSQWNHV-CRNKYVSFSA-N. The full InChI is InChI=1S/C29H33NO4/c1-29-21-32-22-30(29)26(20-31-17-23-11-5-2-6-12-23)27(33-18-24-13-7-3-8-14-24)28(29)34-19-25-15-9-4-10-16-25/h2-16,26-28H,17-22H2,1H3/t26-,27+,28-,29-/m0/s1.
What are the key properties of (5S,6R,7R,7aS)-7a-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole?
(5S,6R,7R,7aS)-7a-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole has a molecular weight of 459.59 g/mol, XLogP of 4.80, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7R,7aS)-7a-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole is sourced from PubChem (CID 134842652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).