(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

C28H37NO7 — CID 46180494

IUPAC(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
SMILESCC1(C)O[C@H]([C@H]2[C@@H](OCc3ccccc3)[C@H](O)CON2Cc2ccccc2)[C@@H]([C@H]2COC(C)(C)O2)O1
InChIInChI=1S/C28H37NO7/c1-27(2)32-18-22(34-27)25-26(36-28(3,4)35-25)23-24(31-16-20-13-9-6-10-14-20)21(30)17-33-29(23)15-19-11-7-5-8-12-19/h5-14,21-26,30H,15-18H2,1-4H3/t21-,22-,23-,24+,25-,26-/m1/s1
InChIKeyGSFOOKVYUFESHD-JMLBKQIVSA-N
MW499.60 g/mol
LogP3.42
Rot. Bonds7

About (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

(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 (PubChem CID 46180494) has the molecular formula C28H37NO7 and a molecular weight of 499.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID46180494
Molecular FormulaC28H37NO7
Molecular Weight499.60 g/mol
Exact Mass499.26
IUPAC Name(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
SMILESCC1(C)O[C@H]([C@H]2[C@@H](OCc3ccccc3)[C@H](O)CON2Cc2ccccc2)[C@@H]([C@H]2COC(C)(C)O2)O1
InChIInChI=1S/C28H37NO7/c1-27(2)32-18-22(34-27)25-26(36-28(3,4)35-25)23-24(31-16-20-13-9-6-10-14-20)21(30)17-33-29(23)15-19-11-7-5-8-12-19/h5-14,21-26,30H,15-18H2,1-4H3/t21-,22-,23-,24+,25-,26-/m1/s1
InChIKeyGSFOOKVYUFESHD-JMLBKQIVSA-N
XLogP3.42
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 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
methyl 2-N,N-dibenzylamino-4,6-O-benzylidene-2-deoxy-alpha-D-glucopyranoside
CID 11202043
(3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxazinan-5-ol
CID 11221002
(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxy-3,6-dihydrooxazine
CID 11315037
[(1S,5S,7S)-3-benzyl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-7-yl]methanol
CID 68890378
(3S,4S,6R)-6-[(2R,5S)-3-[(4-fluorophenyl)methylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-methyl-5-phenylmethoxyoxane-3,4-diol
CID 70905899
6-[3-[(4-Fluorophenyl)methylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-methyl-5-phenylmethoxyoxane-3,4-diol
CID 77950568
(3S,6R)-6-[(2R,5S)-3-[(4-fluorophenyl)methylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-methyl-5-phenylmethoxyoxane-3,4-diol
CID 144151279
(2R,4aR,6S,7R,8R,8aS)-7-(benzylamino)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 7909059
(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
(1R,2R,6S,7R,11R)-11-[(3aS,4S,6S,7R,7aS)-4-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-4,4-dimethyl-3,5,10-trioxa-9-azatricyclo[7.3.0.02,6]dodecan-7-ol
CID 11432157
(1R,4S,5S,8S)-2-benzyl-4-phenylmethoxy-6-oxa-2-azabicyclo[3.2.1]octan-8-ol
CID 11954797

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)O[C@H]([C@H]2[C@@H](OCc3ccccc3)[C@H](O)CON2Cc2ccccc2)[C@@H]([C@H]2COC(C)(C)O2)O1.
What is the InChIKey of (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?
The InChIKey is GSFOOKVYUFESHD-JMLBKQIVSA-N. The full InChI is InChI=1S/C28H37NO7/c1-27(2)32-18-22(34-27)25-26(36-28(3,4)35-25)23-24(31-16-20-13-9-6-10-14-20)21(30)17-33-29(23)15-19-11-7-5-8-12-19/h5-14,21-26,30H,15-18H2,1-4H3/t21-,22-,23-,24+,25-,26-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 499.60 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 46180494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).