(3aS,4S,5S)-4,5-bis(phenylmethoxy)spiro[3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-2,1'-cyclopropane]

C22H25NO3 — CID 10736661

IUPAC(3aS,4S,5S)-4,5-bis(phenylmethoxy)spiro[3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-2,1'-cyclopropane]
SMILESc1ccc(CO[C@@H]2[C@@H](OCc3ccccc3)CN3OC4(CC4)C[C@@H]23)cc1
InChIInChI=1S/C22H25NO3/c1-3-7-17(8-4-1)15-24-20-14-23-19(13-22(26-23)11-12-22)21(20)25-16-18-9-5-2-6-10-18/h1-10,19-21H,11-16H2/t19-,20-,21-/m0/s1
InChIKeyAXUNAICRNFGMEV-ACRUOGEOSA-N
MW351.45 g/mol
LogP3.71
Rot. Bonds6

About (3aS,4S,5S)-4,5-bis(phenylmethoxy)spiro[3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-2,1'-cyclopropane]

(3aS,4S,5S)-4,5-bis(phenylmethoxy)spiro[3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-2,1'-cyclopropane] (PubChem CID 10736661) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is (3aS,4S,5S)-4,5-bis(phenylmethoxy)spiro[3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-2,1'-cyclopropane].

Molecular Properties

Compound Name(3aS,4S,5S)-4,5-bis(phenylmethoxy)spiro[3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-2,1'-cyclopropane]
PubChem CID10736661
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name(3aS,4S,5S)-4,5-bis(phenylmethoxy)spiro[3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-2,1'-cyclopropane]
SMILESc1ccc(CO[C@@H]2[C@@H](OCc3ccccc3)CN3OC4(CC4)C[C@@H]23)cc1
InChIInChI=1S/C22H25NO3/c1-3-7-17(8-4-1)15-24-20-14-23-19(13-22(26-23)11-12-22)21(20)25-16-18-9-5-2-6-10-18/h1-10,19-21H,11-16H2/t19-,20-,21-/m0/s1
InChIKeyAXUNAICRNFGMEV-ACRUOGEOSA-N
XLogP3.71
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,4S,5S)-4,5-bis(phenylmethoxy)spiro[3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-2,1'-cyclopropane] with MolForge

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Related Compounds

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CID 49796394
(2R,3S,4S)-2-ethenyl-1-hydroxy-3,4-bis(phenylmethoxy)pyrrolidine
CID 10592150
(2S,3S,4S)-2-ethenyl-1-hydroxy-3,4-bis(phenylmethoxy)pyrrolidine
CID 10592149
(3aR,4S)-4-(oxan-2-yloxy)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole
CID 102008825
(3a'r,4's)-4'-(Benzyloxy)tetrahydrodispiro[cyclopropane-1,2'-pyrrolo[1,2-b]isoxazole-3',1''-cyclopropane]
CID 129844080
(1R,2R,3R,4S,5S,8R)-5-methyl-4-oxido-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium
CID 135013335
(1S,2R,3S,4R,5R,8S)-5-methyl-4-oxido-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium
CID 135013378
(1S,2S,4R,5R,8S)-5-methyl-4-oxido-1,2-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium
CID 135013548
(1S,2S,3S,4R,5R,8S)-5-methyl-4-oxido-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium
CID 135013550
[4,5-Bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]methanol
CID 135018377
[(2S,3aS,4S,5S,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]methanol
CID 135018421
[(2R,3aS,4S,5S,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]methanol
CID 135018422

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5S)-4,5-bis(phenylmethoxy)spiro[3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-2,1'-cyclopropane]?
The IUPAC name of (3aS,4S,5S)-4,5-bis(phenylmethoxy)spiro[3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-2,1'-cyclopropane] (CID 10736661) is (3aS,4S,5S)-4,5-bis(phenylmethoxy)spiro[3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-2,1'-cyclopropane].
What is the SMILES notation for (3aS,4S,5S)-4,5-bis(phenylmethoxy)spiro[3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-2,1'-cyclopropane]?
The canonical SMILES for (3aS,4S,5S)-4,5-bis(phenylmethoxy)spiro[3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-2,1'-cyclopropane] is c1ccc(CO[C@@H]2[C@@H](OCc3ccccc3)CN3OC4(CC4)C[C@@H]23)cc1.
What is the InChIKey of (3aS,4S,5S)-4,5-bis(phenylmethoxy)spiro[3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-2,1'-cyclopropane]?
The InChIKey is AXUNAICRNFGMEV-ACRUOGEOSA-N. The full InChI is InChI=1S/C22H25NO3/c1-3-7-17(8-4-1)15-24-20-14-23-19(13-22(26-23)11-12-22)21(20)25-16-18-9-5-2-6-10-18/h1-10,19-21H,11-16H2/t19-,20-,21-/m0/s1.
What are the key properties of (3aS,4S,5S)-4,5-bis(phenylmethoxy)spiro[3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-2,1'-cyclopropane]?
(3aS,4S,5S)-4,5-bis(phenylmethoxy)spiro[3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-2,1'-cyclopropane] has a molecular weight of 351.45 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5S)-4,5-bis(phenylmethoxy)spiro[3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-2,1'-cyclopropane] is sourced from PubChem (CID 10736661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).