(3R,6S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-6-phenyl-3,6-dihydrooxazine

C23H27NO4 — CID 134836279

IUPAC(3R,6S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-6-phenyl-3,6-dihydrooxazine
SMILESCOC1=C[C@@H](c2ccccc2)ON(Cc2ccccc2)[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C23H27NO4/c1-23(2)26-16-21(27-23)22-20(25-3)14-19(18-12-8-5-9-13-18)28-24(22)15-17-10-6-4-7-11-17/h4-14,19,21-22H,15-16H2,1-3H3/t19-,21+,22-/m0/s1
InChIKeyVXNVHHZUGNBYBN-NNWRFLSQSA-N
MW381.47 g/mol
LogP4.23
Rot. Bonds5

About (3R,6S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-6-phenyl-3,6-dihydrooxazine

(3R,6S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-6-phenyl-3,6-dihydrooxazine (PubChem CID 134836279) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is (3R,6S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-6-phenyl-3,6-dihydrooxazine.

Molecular Properties

Compound Name(3R,6S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-6-phenyl-3,6-dihydrooxazine
PubChem CID134836279
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name(3R,6S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-6-phenyl-3,6-dihydrooxazine
SMILESCOC1=C[C@@H](c2ccccc2)ON(Cc2ccccc2)[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C23H27NO4/c1-23(2)26-16-21(27-23)22-20(25-3)14-19(18-12-8-5-9-13-18)28-24(22)15-17-10-6-4-7-11-17/h4-14,19,21-22H,15-16H2,1-3H3/t19-,21+,22-/m0/s1
InChIKeyVXNVHHZUGNBYBN-NNWRFLSQSA-N
XLogP4.23
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3R,6S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-6-phenyl-3,6-dihydrooxazine with MolForge

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Launch Full Analysis

Related Compounds

1-Benzyl-2-(2,2-diphenyl-1,3-dioxolan-4-yl)-1-hydroxypiperidin-1-ium chloride
CID 48180
(2S)-1-benzyl-2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]piperidine
CID 44275981
(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3,6-dihydrooxazine
CID 10859717
(3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3,6-dihydrooxazine
CID 11012190
(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
(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxy-5-(2-phenylethynyl)-3,7-dihydrooxazepine
CID 12166712
(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxy-5-(3-methoxyprop-1-ynyl)-3,7-dihydrooxazepine
CID 12166713
(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-ethenyl-4,4-dimethoxy-3,7-dihydrooxazepine
CID 12166714
(3R)-2-benzyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3,6-dihydrooxazine
CID 100980610
[(3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl] diethyl phosphate
CID 135011066
(1S)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypent-4-en-2-amine
CID 390822

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-6-phenyl-3,6-dihydrooxazine?
The IUPAC name of (3R,6S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-6-phenyl-3,6-dihydrooxazine (CID 134836279) is (3R,6S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-6-phenyl-3,6-dihydrooxazine.
What is the SMILES notation for (3R,6S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-6-phenyl-3,6-dihydrooxazine?
The canonical SMILES for (3R,6S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-6-phenyl-3,6-dihydrooxazine is COC1=C[C@@H](c2ccccc2)ON(Cc2ccccc2)[C@@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of (3R,6S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-6-phenyl-3,6-dihydrooxazine?
The InChIKey is VXNVHHZUGNBYBN-NNWRFLSQSA-N. The full InChI is InChI=1S/C23H27NO4/c1-23(2)26-16-21(27-23)22-20(25-3)14-19(18-12-8-5-9-13-18)28-24(22)15-17-10-6-4-7-11-17/h4-14,19,21-22H,15-16H2,1-3H3/t19-,21+,22-/m0/s1.
What are the key properties of (3R,6S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-6-phenyl-3,6-dihydrooxazine?
(3R,6S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-6-phenyl-3,6-dihydrooxazine has a molecular weight of 381.47 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-6-phenyl-3,6-dihydrooxazine is sourced from PubChem (CID 134836279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).