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

C23H29NO5 — CID 135013872

IUPAC(3R,4S,5S)-2-benzyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxyoxazinan-5-ol
SMILESCC1(C)OC[C@@H]([C@@H]2[C@H](OCc3ccccc3)[C@@H](O)CON2Cc2ccccc2)O1
InChIInChI=1S/C23H29NO5/c1-23(2)27-16-20(29-23)21-22(26-14-18-11-7-4-8-12-18)19(25)15-28-24(21)13-17-9-5-3-6-10-17/h3-12,19-22,25H,13-16H2,1-2H3/t19-,20-,21+,22+/m0/s1
InChIKeyAGKIDGSMHROGJE-FNAHDJPLSA-N
MW399.49 g/mol
LogP2.90
Rot. Bonds6

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

(3R,4S,5S)-2-benzyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxyoxazinan-5-ol (PubChem CID 135013872) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is (3R,4S,5S)-2-benzyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxyoxazinan-5-ol.

Molecular Properties

Compound Name(3R,4S,5S)-2-benzyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxyoxazinan-5-ol
PubChem CID135013872
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Name(3R,4S,5S)-2-benzyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxyoxazinan-5-ol
SMILESCC1(C)OC[C@@H]([C@@H]2[C@H](OCc3ccccc3)[C@@H](O)CON2Cc2ccccc2)O1
InChIInChI=1S/C23H29NO5/c1-23(2)27-16-20(29-23)21-22(26-14-18-11-7-4-8-12-18)19(25)15-28-24(21)13-17-9-5-3-6-10-17/h3-12,19-22,25H,13-16H2,1-2H3/t19-,20-,21+,22+/m0/s1
InChIKeyAGKIDGSMHROGJE-FNAHDJPLSA-N
XLogP2.90
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

(+/-)-4-Hydroxydioxadrol
CID 46907277
(2S,4S)-2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]piperidin-4-ol
CID 52946770
(2S,4R)-2-[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]piperidin-4-ol
CID 90667068
(2S,4S)-2-[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]piperidin-4-ol
CID 90667069
(2S,4R)-2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]piperidin-4-ol
CID 90667070
1-Benzyl-2-(2,2-diphenyl-1,3-dioxolan-4-yl)-1-hydroxypiperidin-1-ium chloride
CID 48180
(1-Benzyl-3,4,5-tris(benzyloxy)-2-piperidinyl)methanol
CID 364050
(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
(4aS,6S,7R,7aS)-1-benzyl-6-(hydroxymethyl)-4a-methoxy-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxazin-7-ol
CID 60145834

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-2-benzyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxyoxazinan-5-ol?
The IUPAC name of (3R,4S,5S)-2-benzyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxyoxazinan-5-ol (CID 135013872) is (3R,4S,5S)-2-benzyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxyoxazinan-5-ol.
What is the SMILES notation for (3R,4S,5S)-2-benzyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxyoxazinan-5-ol?
The canonical SMILES for (3R,4S,5S)-2-benzyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxyoxazinan-5-ol is CC1(C)OC[C@@H]([C@@H]2[C@H](OCc3ccccc3)[C@@H](O)CON2Cc2ccccc2)O1.
What is the InChIKey of (3R,4S,5S)-2-benzyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxyoxazinan-5-ol?
The InChIKey is AGKIDGSMHROGJE-FNAHDJPLSA-N. The full InChI is InChI=1S/C23H29NO5/c1-23(2)27-16-20(29-23)21-22(26-14-18-11-7-4-8-12-18)19(25)15-28-24(21)13-17-9-5-3-6-10-17/h3-12,19-22,25H,13-16H2,1-2H3/t19-,20-,21+,22+/m0/s1.
What are the key properties of (3R,4S,5S)-2-benzyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxyoxazinan-5-ol?
(3R,4S,5S)-2-benzyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxyoxazinan-5-ol has a molecular weight of 399.49 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-2-benzyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxyoxazinan-5-ol is sourced from PubChem (CID 135013872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).