(1R,2R,3R,7S,8R)-3-[(2-methylpropan-2-yl)oxymethyl]-1,2,7-tris(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C33H41NO4 — CID 15981815

IUPAC(1R,2R,3R,7S,8R)-3-[(2-methylpropan-2-yl)oxymethyl]-1,2,7-tris(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
SMILESCC(C)(C)OC[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]2[C@@H](OCc3ccccc3)CCN21
InChIInChI=1S/C33H41NO4/c1-33(2,3)38-24-28-31(36-22-26-15-9-5-10-16-26)32(37-23-27-17-11-6-12-18-27)30-29(19-20-34(28)30)35-21-25-13-7-4-8-14-25/h4-18,28-32H,19-24H2,1-3H3/t28-,29+,30-,31-,32-/m1/s1
InChIKeyHSZMXLOJLOJKJX-MTJHJEBASA-N
MW515.69 g/mol
LogP6.01
Rot. Bonds11

About (1R,2R,3R,7S,8R)-3-[(2-methylpropan-2-yl)oxymethyl]-1,2,7-tris(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

(1R,2R,3R,7S,8R)-3-[(2-methylpropan-2-yl)oxymethyl]-1,2,7-tris(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 15981815) has the molecular formula C33H41NO4 and a molecular weight of 515.69 g/mol. Its IUPAC name is (1R,2R,3R,7S,8R)-3-[(2-methylpropan-2-yl)oxymethyl]-1,2,7-tris(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

Compound Name(1R,2R,3R,7S,8R)-3-[(2-methylpropan-2-yl)oxymethyl]-1,2,7-tris(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
PubChem CID15981815
Molecular FormulaC33H41NO4
Molecular Weight515.69 g/mol
Exact Mass515.30
IUPAC Name(1R,2R,3R,7S,8R)-3-[(2-methylpropan-2-yl)oxymethyl]-1,2,7-tris(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
SMILESCC(C)(C)OC[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]2[C@@H](OCc3ccccc3)CCN21
InChIInChI=1S/C33H41NO4/c1-33(2,3)38-24-28-31(36-22-26-15-9-5-10-16-26)32(37-23-27-17-11-6-12-18-27)30-29(19-20-34(28)30)35-21-25-13-7-4-8-14-25/h4-18,28-32H,19-24H2,1-3H3/t28-,29+,30-,31-,32-/m1/s1
InChIKeyHSZMXLOJLOJKJX-MTJHJEBASA-N
XLogP6.01
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.69
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,2R,3R,7S,8R)-3-[(2-methylpropan-2-yl)oxymethyl]-1,2,7-tris(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine with MolForge

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Related Compounds

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(3S,8S)-3-[[1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-yl]oxymethyl]-8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
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CID 178065069

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,7S,8R)-3-[(2-methylpropan-2-yl)oxymethyl]-1,2,7-tris(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The IUPAC name of (1R,2R,3R,7S,8R)-3-[(2-methylpropan-2-yl)oxymethyl]-1,2,7-tris(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 15981815) is (1R,2R,3R,7S,8R)-3-[(2-methylpropan-2-yl)oxymethyl]-1,2,7-tris(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.
What is the SMILES notation for (1R,2R,3R,7S,8R)-3-[(2-methylpropan-2-yl)oxymethyl]-1,2,7-tris(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The canonical SMILES for (1R,2R,3R,7S,8R)-3-[(2-methylpropan-2-yl)oxymethyl]-1,2,7-tris(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is CC(C)(C)OC[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]2[C@@H](OCc3ccccc3)CCN21.
What is the InChIKey of (1R,2R,3R,7S,8R)-3-[(2-methylpropan-2-yl)oxymethyl]-1,2,7-tris(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The InChIKey is HSZMXLOJLOJKJX-MTJHJEBASA-N. The full InChI is InChI=1S/C33H41NO4/c1-33(2,3)38-24-28-31(36-22-26-15-9-5-10-16-26)32(37-23-27-17-11-6-12-18-27)30-29(19-20-34(28)30)35-21-25-13-7-4-8-14-25/h4-18,28-32H,19-24H2,1-3H3/t28-,29+,30-,31-,32-/m1/s1.
What are the key properties of (1R,2R,3R,7S,8R)-3-[(2-methylpropan-2-yl)oxymethyl]-1,2,7-tris(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
(1R,2R,3R,7S,8R)-3-[(2-methylpropan-2-yl)oxymethyl]-1,2,7-tris(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 515.69 g/mol, XLogP of 6.01, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,7S,8R)-3-[(2-methylpropan-2-yl)oxymethyl]-1,2,7-tris(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 15981815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).