(2S,3S,4R,5S)-2-[2-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]-1-benzyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine

C43H51NO7 — CID 10897771

IUPAC(2S,3S,4R,5S)-2-[2-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]-1-benzyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine
SMILESCO[C@@H]1O[C@@H](CC[C@H]2[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H](COCc3ccccc3)N2Cc2ccccc2)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C43H51NO7/c1-43(2)50-40-37(49-42(45-3)41(40)51-43)25-24-35-38(47-28-33-20-12-6-13-21-33)39(48-29-34-22-14-7-15-23-34)36(30-46-27-32-18-10-5-11-19-32)44(35)26-31-16-8-4-9-17-31/h4-23,35-42H,24-30H2,1-3H3/t35-,36-,37-,38-,39+,40+,41+,42+/m0/s1
InChIKeyZOKJKSKZQXBOSY-JBIFBPBZSA-N
MW693.88 g/mol
LogP7.30
Rot. Bonds16

About (2S,3S,4R,5S)-2-[2-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]-1-benzyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine

(2S,3S,4R,5S)-2-[2-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]-1-benzyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine (PubChem CID 10897771) has the molecular formula C43H51NO7 and a molecular weight of 693.88 g/mol. Its IUPAC name is (2S,3S,4R,5S)-2-[2-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]-1-benzyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine.

Molecular Properties

Compound Name(2S,3S,4R,5S)-2-[2-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]-1-benzyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine
PubChem CID10897771
Molecular FormulaC43H51NO7
Molecular Weight693.88 g/mol
Exact Mass693.37
IUPAC Name(2S,3S,4R,5S)-2-[2-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]-1-benzyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine
SMILESCO[C@@H]1O[C@@H](CC[C@H]2[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H](COCc3ccccc3)N2Cc2ccccc2)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C43H51NO7/c1-43(2)50-40-37(49-42(45-3)41(40)51-43)25-24-35-38(47-28-33-20-12-6-13-21-33)39(48-29-34-22-14-7-15-23-34)36(30-46-27-32-18-10-5-11-19-32)44(35)26-31-16-8-4-9-17-31/h4-23,35-42H,24-30H2,1-3H3/t35-,36-,37-,38-,39+,40+,41+,42+/m0/s1
InChIKeyZOKJKSKZQXBOSY-JBIFBPBZSA-N
XLogP7.30
TPSA67.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.88
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (2S,3S,4R,5S)-2-[2-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]-1-benzyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S)-2-[2-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]-1-benzyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine?
The IUPAC name of (2S,3S,4R,5S)-2-[2-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]-1-benzyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine (CID 10897771) is (2S,3S,4R,5S)-2-[2-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]-1-benzyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine.
What is the SMILES notation for (2S,3S,4R,5S)-2-[2-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]-1-benzyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine?
The canonical SMILES for (2S,3S,4R,5S)-2-[2-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]-1-benzyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine is CO[C@@H]1O[C@@H](CC[C@H]2[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H](COCc3ccccc3)N2Cc2ccccc2)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of (2S,3S,4R,5S)-2-[2-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]-1-benzyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine?
The InChIKey is ZOKJKSKZQXBOSY-JBIFBPBZSA-N. The full InChI is InChI=1S/C43H51NO7/c1-43(2)50-40-37(49-42(45-3)41(40)51-43)25-24-35-38(47-28-33-20-12-6-13-21-33)39(48-29-34-22-14-7-15-23-34)36(30-46-27-32-18-10-5-11-19-32)44(35)26-31-16-8-4-9-17-31/h4-23,35-42H,24-30H2,1-3H3/t35-,36-,37-,38-,39+,40+,41+,42+/m0/s1.
What are the key properties of (2S,3S,4R,5S)-2-[2-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]-1-benzyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine?
(2S,3S,4R,5S)-2-[2-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]-1-benzyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine has a molecular weight of 693.88 g/mol, XLogP of 7.30, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S)-2-[2-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]-1-benzyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine is sourced from PubChem (CID 10897771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).