(3S,4R,5R)-1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3-(4-methylphenyl)sulfonyl-4,5-bis(phenylmethoxy)piperidine

C35H43NO8S — CID 50924661

IUPAC(3S,4R,5R)-1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3-(4-methylphenyl)sulfonyl-4,5-bis(phenylmethoxy)piperidine
SMILESCO[C@@H]1O[C@H](CN2C[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H](S(=O)(=O)c3ccc(C)cc3)C2)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C35H43NO8S/c1-24-15-17-27(18-16-24)45(37,38)30-21-36(20-29-32-33(34(39-4)42-29)44-35(2,3)43-32)19-28(40-22-25-11-7-5-8-12-25)31(30)41-23-26-13-9-6-10-14-26/h5-18,28-34H,19-23H2,1-4H3/t28-,29-,30+,31-,32-,33-,34-/m1/s1
InChIKeyJYWFZLUMGWNMGR-OUONLOLPSA-N
MW637.80 g/mol
LogP4.52
Rot. Bonds11

About (3S,4R,5R)-1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3-(4-methylphenyl)sulfonyl-4,5-bis(phenylmethoxy)piperidine

(3S,4R,5R)-1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3-(4-methylphenyl)sulfonyl-4,5-bis(phenylmethoxy)piperidine (PubChem CID 50924661) has the molecular formula C35H43NO8S and a molecular weight of 637.80 g/mol. Its IUPAC name is (3S,4R,5R)-1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3-(4-methylphenyl)sulfonyl-4,5-bis(phenylmethoxy)piperidine.

Molecular Properties

Compound Name(3S,4R,5R)-1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3-(4-methylphenyl)sulfonyl-4,5-bis(phenylmethoxy)piperidine
PubChem CID50924661
Molecular FormulaC35H43NO8S
Molecular Weight637.80 g/mol
Exact Mass637.27
IUPAC Name(3S,4R,5R)-1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3-(4-methylphenyl)sulfonyl-4,5-bis(phenylmethoxy)piperidine
SMILESCO[C@@H]1O[C@H](CN2C[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H](S(=O)(=O)c3ccc(C)cc3)C2)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C35H43NO8S/c1-24-15-17-27(18-16-24)45(37,38)30-21-36(20-29-32-33(34(39-4)42-29)44-35(2,3)43-32)19-28(40-22-25-11-7-5-8-12-25)31(30)41-23-26-13-9-6-10-14-26/h5-18,28-34H,19-23H2,1-4H3/t28-,29-,30+,31-,32-,33-,34-/m1/s1
InChIKeyJYWFZLUMGWNMGR-OUONLOLPSA-N
XLogP4.52
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.80
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (3S,4R,5R)-1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3-(4-methylphenyl)sulfonyl-4,5-bis(phenylmethoxy)piperidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3-(4-methylphenyl)sulfonyl-4,5-bis(phenylmethoxy)piperidine?
The IUPAC name of (3S,4R,5R)-1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3-(4-methylphenyl)sulfonyl-4,5-bis(phenylmethoxy)piperidine (CID 50924661) is (3S,4R,5R)-1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3-(4-methylphenyl)sulfonyl-4,5-bis(phenylmethoxy)piperidine.
What is the SMILES notation for (3S,4R,5R)-1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3-(4-methylphenyl)sulfonyl-4,5-bis(phenylmethoxy)piperidine?
The canonical SMILES for (3S,4R,5R)-1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3-(4-methylphenyl)sulfonyl-4,5-bis(phenylmethoxy)piperidine is CO[C@@H]1O[C@H](CN2C[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H](S(=O)(=O)c3ccc(C)cc3)C2)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of (3S,4R,5R)-1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3-(4-methylphenyl)sulfonyl-4,5-bis(phenylmethoxy)piperidine?
The InChIKey is JYWFZLUMGWNMGR-OUONLOLPSA-N. The full InChI is InChI=1S/C35H43NO8S/c1-24-15-17-27(18-16-24)45(37,38)30-21-36(20-29-32-33(34(39-4)42-29)44-35(2,3)43-32)19-28(40-22-25-11-7-5-8-12-25)31(30)41-23-26-13-9-6-10-14-26/h5-18,28-34H,19-23H2,1-4H3/t28-,29-,30+,31-,32-,33-,34-/m1/s1.
What are the key properties of (3S,4R,5R)-1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3-(4-methylphenyl)sulfonyl-4,5-bis(phenylmethoxy)piperidine?
(3S,4R,5R)-1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3-(4-methylphenyl)sulfonyl-4,5-bis(phenylmethoxy)piperidine has a molecular weight of 637.80 g/mol, XLogP of 4.52, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3-(4-methylphenyl)sulfonyl-4,5-bis(phenylmethoxy)piperidine is sourced from PubChem (CID 50924661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).