(2R,3S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzyl-3-phenylmethoxypyrrolidine

C32H37NO5 — CID 11548060

IUPAC(2R,3S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzyl-3-phenylmethoxypyrrolidine
SMILESCC1(C)O[C@H]2O[C@H]([C@H]3[C@@H](OCc4ccccc4)CCN3Cc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C32H37NO5/c1-32(2)37-30-29(35-22-25-16-10-5-11-17-25)28(36-31(30)38-32)27-26(34-21-24-14-8-4-9-15-24)18-19-33(27)20-23-12-6-3-7-13-23/h3-17,26-31H,18-22H2,1-2H3/t26-,27+,28+,29-,30+,31+/m0/s1
InChIKeyDHUBXQZEINYRQN-YKXTZOJHSA-N
MW515.65 g/mol
LogP5.31
Rot. Bonds9

About (2R,3S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzyl-3-phenylmethoxypyrrolidine

(2R,3S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzyl-3-phenylmethoxypyrrolidine (PubChem CID 11548060) has the molecular formula C32H37NO5 and a molecular weight of 515.65 g/mol. Its IUPAC name is (2R,3S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzyl-3-phenylmethoxypyrrolidine.

Molecular Properties

Compound Name(2R,3S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzyl-3-phenylmethoxypyrrolidine
PubChem CID11548060
Molecular FormulaC32H37NO5
Molecular Weight515.65 g/mol
Exact Mass515.27
IUPAC Name(2R,3S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzyl-3-phenylmethoxypyrrolidine
SMILESCC1(C)O[C@H]2O[C@H]([C@H]3[C@@H](OCc4ccccc4)CCN3Cc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C32H37NO5/c1-32(2)37-30-29(35-22-25-16-10-5-11-17-25)28(36-31(30)38-32)27-26(34-21-24-14-8-4-9-15-24)18-19-33(27)20-23-12-6-3-7-13-23/h3-17,26-31H,18-22H2,1-2H3/t26-,27+,28+,29-,30+,31+/m0/s1
InChIKeyDHUBXQZEINYRQN-YKXTZOJHSA-N
XLogP5.31
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.65
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R,3S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzyl-3-phenylmethoxypyrrolidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzyl-3-phenylmethoxypyrrolidine?
The IUPAC name of (2R,3S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzyl-3-phenylmethoxypyrrolidine (CID 11548060) is (2R,3S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzyl-3-phenylmethoxypyrrolidine.
What is the SMILES notation for (2R,3S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzyl-3-phenylmethoxypyrrolidine?
The canonical SMILES for (2R,3S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzyl-3-phenylmethoxypyrrolidine is CC1(C)O[C@H]2O[C@H]([C@H]3[C@@H](OCc4ccccc4)CCN3Cc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1.
What is the InChIKey of (2R,3S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzyl-3-phenylmethoxypyrrolidine?
The InChIKey is DHUBXQZEINYRQN-YKXTZOJHSA-N. The full InChI is InChI=1S/C32H37NO5/c1-32(2)37-30-29(35-22-25-16-10-5-11-17-25)28(36-31(30)38-32)27-26(34-21-24-14-8-4-9-15-24)18-19-33(27)20-23-12-6-3-7-13-23/h3-17,26-31H,18-22H2,1-2H3/t26-,27+,28+,29-,30+,31+/m0/s1.
What are the key properties of (2R,3S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzyl-3-phenylmethoxypyrrolidine?
(2R,3S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzyl-3-phenylmethoxypyrrolidine has a molecular weight of 515.65 g/mol, XLogP of 5.31, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzyl-3-phenylmethoxypyrrolidine is sourced from PubChem (CID 11548060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).