(1R,2R,3S,9bR)-7,8-dimethyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-1,2,3,9b-tetrahydropyrrolo[1,2-b][1,2]benzoxazole

C34H35NO4 — CID 71480168

IUPAC(1R,2R,3S,9bR)-7,8-dimethyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-1,2,3,9b-tetrahydropyrrolo[1,2-b][1,2]benzoxazole
SMILESCc1cc2c(cc1C)[C@@H]1[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H](COCc3ccccc3)N1O2
InChIInChI=1S/C34H35NO4/c1-24-18-29-31(19-25(24)2)39-35-30(23-36-20-26-12-6-3-7-13-26)33(37-21-27-14-8-4-9-15-27)34(32(29)35)38-22-28-16-10-5-11-17-28/h3-19,30,32-34H,20-23H2,1-2H3/t30-,32+,33+,34+/m0/s1
InChIKeyICZFNUDVKKEJIB-SLSZMCCGSA-N
MW521.66 g/mol
LogP6.72
Rot. Bonds10

About (1R,2R,3S,9bR)-7,8-dimethyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-1,2,3,9b-tetrahydropyrrolo[1,2-b][1,2]benzoxazole

(1R,2R,3S,9bR)-7,8-dimethyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-1,2,3,9b-tetrahydropyrrolo[1,2-b][1,2]benzoxazole (PubChem CID 71480168) has the molecular formula C34H35NO4 and a molecular weight of 521.66 g/mol. Its IUPAC name is (1R,2R,3S,9bR)-7,8-dimethyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-1,2,3,9b-tetrahydropyrrolo[1,2-b][1,2]benzoxazole.

Molecular Properties

Compound Name(1R,2R,3S,9bR)-7,8-dimethyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-1,2,3,9b-tetrahydropyrrolo[1,2-b][1,2]benzoxazole
PubChem CID71480168
Molecular FormulaC34H35NO4
Molecular Weight521.66 g/mol
Exact Mass521.26
IUPAC Name(1R,2R,3S,9bR)-7,8-dimethyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-1,2,3,9b-tetrahydropyrrolo[1,2-b][1,2]benzoxazole
SMILESCc1cc2c(cc1C)[C@@H]1[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H](COCc3ccccc3)N1O2
InChIInChI=1S/C34H35NO4/c1-24-18-29-31(19-25(24)2)39-35-30(23-36-20-26-12-6-3-7-13-26)33(37-21-27-14-8-4-9-15-27)34(32(29)35)38-22-28-16-10-5-11-17-28/h3-19,30,32-34H,20-23H2,1-2H3/t30-,32+,33+,34+/m0/s1
InChIKeyICZFNUDVKKEJIB-SLSZMCCGSA-N
XLogP6.72
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.66
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,2R,3S,9bR)-7,8-dimethyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-1,2,3,9b-tetrahydropyrrolo[1,2-b][1,2]benzoxazole with MolForge

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Related Compounds

(1S,2R,3S,9bS)-7,8-dimethyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-1,2,3,9b-tetrahydropyrrolo[1,2-b][1,2]benzoxazole
CID 71480077
[(2S,3S,4R,5S)-1-benzyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol
CID 11092599
(1S,2R,6S,9R,10R,11S)-4-benzyl-10,11-bis(phenylmethoxy)-9-(phenylmethoxymethyl)-7-oxa-4,8-diazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 10919124
(3S,4S,5S,6R,7S)-1-benzyl-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)azepan-3-ol
CID 135009168
(1S,2S,3S,5S,8S)-5-methyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 46188980
(2R,3R,5R,6R)-2,3-dihydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine-1-carboxylic acid
CID 130422396
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2R,3S,4S,5R)-1-benzyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 124545934
methyl 4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate
CID 135018378
methyl (2R,3aR,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate
CID 101233499
ethyl 3-[(2R,3R,4R,5R)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]propanoate
CID 11364389
methyl (2R,3aS,4S,5S,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate
CID 135018494

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,9bR)-7,8-dimethyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-1,2,3,9b-tetrahydropyrrolo[1,2-b][1,2]benzoxazole?
The IUPAC name of (1R,2R,3S,9bR)-7,8-dimethyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-1,2,3,9b-tetrahydropyrrolo[1,2-b][1,2]benzoxazole (CID 71480168) is (1R,2R,3S,9bR)-7,8-dimethyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-1,2,3,9b-tetrahydropyrrolo[1,2-b][1,2]benzoxazole.
What is the SMILES notation for (1R,2R,3S,9bR)-7,8-dimethyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-1,2,3,9b-tetrahydropyrrolo[1,2-b][1,2]benzoxazole?
The canonical SMILES for (1R,2R,3S,9bR)-7,8-dimethyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-1,2,3,9b-tetrahydropyrrolo[1,2-b][1,2]benzoxazole is Cc1cc2c(cc1C)[C@@H]1[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H](COCc3ccccc3)N1O2.
What is the InChIKey of (1R,2R,3S,9bR)-7,8-dimethyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-1,2,3,9b-tetrahydropyrrolo[1,2-b][1,2]benzoxazole?
The InChIKey is ICZFNUDVKKEJIB-SLSZMCCGSA-N. The full InChI is InChI=1S/C34H35NO4/c1-24-18-29-31(19-25(24)2)39-35-30(23-36-20-26-12-6-3-7-13-26)33(37-21-27-14-8-4-9-15-27)34(32(29)35)38-22-28-16-10-5-11-17-28/h3-19,30,32-34H,20-23H2,1-2H3/t30-,32+,33+,34+/m0/s1.
What are the key properties of (1R,2R,3S,9bR)-7,8-dimethyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-1,2,3,9b-tetrahydropyrrolo[1,2-b][1,2]benzoxazole?
(1R,2R,3S,9bR)-7,8-dimethyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-1,2,3,9b-tetrahydropyrrolo[1,2-b][1,2]benzoxazole has a molecular weight of 521.66 g/mol, XLogP of 6.72, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,9bR)-7,8-dimethyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-1,2,3,9b-tetrahydropyrrolo[1,2-b][1,2]benzoxazole is sourced from PubChem (CID 71480168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).