(3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-5-phenylmethoxyoxazinane

C24H31NO5 — CID 11177441

IUPAC(3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-5-phenylmethoxyoxazinane
SMILESCO[C@@H]1[C@H]([C@H]2COC(C)(C)O2)N(Cc2ccccc2)OC[C@H]1OCc1ccccc1
InChIInChI=1S/C24H31NO5/c1-24(2)28-16-20(30-24)22-23(26-3)21(27-15-19-12-8-5-9-13-19)17-29-25(22)14-18-10-6-4-7-11-18/h4-13,20-23H,14-17H2,1-3H3/t20-,21-,22+,23+/m1/s1
InChIKeyBFVZEZWKHHKKBS-LUKWVAJMSA-N
MW413.51 g/mol
LogP3.55
Rot. Bonds7

About (3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-5-phenylmethoxyoxazinane

(3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-5-phenylmethoxyoxazinane (PubChem CID 11177441) has the molecular formula C24H31NO5 and a molecular weight of 413.51 g/mol. Its IUPAC name is (3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-5-phenylmethoxyoxazinane.

Molecular Properties

Compound Name(3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-5-phenylmethoxyoxazinane
PubChem CID11177441
Molecular FormulaC24H31NO5
Molecular Weight413.51 g/mol
Exact Mass413.22
IUPAC Name(3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-5-phenylmethoxyoxazinane
SMILESCO[C@@H]1[C@H]([C@H]2COC(C)(C)O2)N(Cc2ccccc2)OC[C@H]1OCc1ccccc1
InChIInChI=1S/C24H31NO5/c1-24(2)28-16-20(30-24)22-23(26-3)21(27-15-19-12-8-5-9-13-19)17-29-25(22)14-18-10-6-4-7-11-18/h4-13,20-23H,14-17H2,1-3H3/t20-,21-,22+,23+/m1/s1
InChIKeyBFVZEZWKHHKKBS-LUKWVAJMSA-N
XLogP3.55
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-5-phenylmethoxyoxazinane with MolForge

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Launch Full Analysis

Related Compounds

1,3-Dioxolane, 2,2-diphenyl-4-(1-methyl-2-piperidyl)-
CID 59209
(2S)-2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-1-propylpiperidine
CID 44276033
(2S)-2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-1-methylpiperidine
CID 44276165
(2S)-2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-1-ethylpiperidine
CID 44276226
(2S,4R)-2-[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]-4-methoxypiperidine
CID 90667071
(2S,4S)-2-[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]-4-methoxypiperidine
CID 90667072
(2S,4S)-2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-4-methoxypiperidine
CID 90667074
1-Benzyl-2-(2,2-diphenyl-1,3-dioxolan-4-yl)-1-hydroxypiperidin-1-ium chloride
CID 48180
(1S,2R)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-1-phenylmethoxypentan-2-amine
CID 390833
(4R,5S)-4-phenyl-5-phenylmethoxy-3-propan-2-yl-1,3-oxazinane
CID 44185938
(2S)-1-benzyl-2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]piperidine
CID 44275981
(2S)-2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-1-prop-2-enylpiperidine
CID 44276223

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-5-phenylmethoxyoxazinane?
The IUPAC name of (3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-5-phenylmethoxyoxazinane (CID 11177441) is (3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-5-phenylmethoxyoxazinane.
What is the SMILES notation for (3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-5-phenylmethoxyoxazinane?
The canonical SMILES for (3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-5-phenylmethoxyoxazinane is CO[C@@H]1[C@H]([C@H]2COC(C)(C)O2)N(Cc2ccccc2)OC[C@H]1OCc1ccccc1.
What is the InChIKey of (3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-5-phenylmethoxyoxazinane?
The InChIKey is BFVZEZWKHHKKBS-LUKWVAJMSA-N. The full InChI is InChI=1S/C24H31NO5/c1-24(2)28-16-20(30-24)22-23(26-3)21(27-15-19-12-8-5-9-13-19)17-29-25(22)14-18-10-6-4-7-11-18/h4-13,20-23H,14-17H2,1-3H3/t20-,21-,22+,23+/m1/s1.
What are the key properties of (3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-5-phenylmethoxyoxazinane?
(3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-5-phenylmethoxyoxazinane has a molecular weight of 413.51 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-5-phenylmethoxyoxazinane is sourced from PubChem (CID 11177441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).