(2R)-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-3,6-dihydro-2H-pyridine

C26H31NO4 — CID 11339194

IUPAC(2R)-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-3,6-dihydro-2H-pyridine
SMILESCC1(C)O[C@H]2O[C@H]([C@H]3CC=CCN3Cc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C26H31NO4/c1-26(2)30-24-23(28-18-20-13-7-4-8-14-20)22(29-25(24)31-26)21-15-9-10-16-27(21)17-19-11-5-3-6-12-19/h3-14,21-25H,15-18H2,1-2H3/t21-,22-,23+,24-,25-/m1/s1
InChIKeyCRPBHUAMXXMGDF-NHTNDUFYSA-N
MW421.54 g/mol
LogP4.28
Rot. Bonds6

About (2R)-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-3,6-dihydro-2H-pyridine

(2R)-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-3,6-dihydro-2H-pyridine (PubChem CID 11339194) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is (2R)-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-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name(2R)-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-3,6-dihydro-2H-pyridine
PubChem CID11339194
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Name(2R)-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-3,6-dihydro-2H-pyridine
SMILESCC1(C)O[C@H]2O[C@H]([C@H]3CC=CCN3Cc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C26H31NO4/c1-26(2)30-24-23(28-18-20-13-7-4-8-14-20)22(29-25(24)31-26)21-15-9-10-16-27(21)17-19-11-5-3-6-12-19/h3-14,21-25H,15-18H2,1-2H3/t21-,22-,23+,24-,25-/m1/s1
InChIKeyCRPBHUAMXXMGDF-NHTNDUFYSA-N
XLogP4.28
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R)-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-3,6-dihydro-2H-pyridine with MolForge

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Launch Full Analysis

Related Compounds

(3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxy-3,6-dihydrooxazine
CID 11164931
(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxy-3,6-dihydrooxazine
CID 11315037
(1S)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypent-4-en-2-amine
CID 390822
N-benzyl-1-benzyloxy-1-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-4-en-2-amine
CID 496412
(1S)-N,N-dibenzyl-1-[(5S,6S)-4-methoxy-1,7-dioxaspiro[4.4]non-3-en-6-yl]ethanamine
CID 11111673
(1S,2R)-N-benzyl-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypent-4-en-2-amine
CID 11420263
Idoazeridine
CID 11503381
(3aS,4R,6R,6aR)-5-benzyl-4-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 15384305
(3S)-3-[(3aS,4R,6R,6aR)-5-benzyl-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-(methoxymethoxy)propan-1-ol
CID 15384306
(3S)-2-benzyl-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxy-3,6-dihydrooxazine
CID 25209237
(3R,4R,5R)-2-benzyl-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxyoxazinan-5-ol
CID 46180494
(3R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-benzyl-1,4-thiazinane 1,1-dioxide
CID 53253658

Frequently Asked Questions

What is the IUPAC name of (2R)-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-3,6-dihydro-2H-pyridine?
The IUPAC name of (2R)-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-3,6-dihydro-2H-pyridine (CID 11339194) is (2R)-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-3,6-dihydro-2H-pyridine.
What is the SMILES notation for (2R)-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-3,6-dihydro-2H-pyridine?
The canonical SMILES for (2R)-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-3,6-dihydro-2H-pyridine is CC1(C)O[C@H]2O[C@H]([C@H]3CC=CCN3Cc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1.
What is the InChIKey of (2R)-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-3,6-dihydro-2H-pyridine?
The InChIKey is CRPBHUAMXXMGDF-NHTNDUFYSA-N. The full InChI is InChI=1S/C26H31NO4/c1-26(2)30-24-23(28-18-20-13-7-4-8-14-20)22(29-25(24)31-26)21-15-9-10-16-27(21)17-19-11-5-3-6-12-19/h3-14,21-25H,15-18H2,1-2H3/t21-,22-,23+,24-,25-/m1/s1.
What are the key properties of (2R)-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-3,6-dihydro-2H-pyridine?
(2R)-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-3,6-dihydro-2H-pyridine has a molecular weight of 421.54 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-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-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 11339194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).