(3S)-2-benzyl-3-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3,6-dihydrooxazine

C22H31NO6 — CID 102465851

IUPAC(3S)-2-benzyl-3-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3,6-dihydrooxazine
SMILESCOC1=CCON(Cc2ccccc2)[C@H]1[C@H]1OC(C)(C)O[C@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C22H31NO6/c1-21(2)25-14-17(27-21)19-20(29-22(3,4)28-19)18-16(24-5)11-12-26-23(18)13-15-9-7-6-8-10-15/h6-11,17-20H,12-14H2,1-5H3/t17-,18-,19+,20-/m1/s1
InChIKeyNAMGZJBHBUDIBQ-YSTOQKLRSA-N
MW405.49 g/mol
LogP3.00
Rot. Bonds5

About (3S)-2-benzyl-3-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3,6-dihydrooxazine

(3S)-2-benzyl-3-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3,6-dihydrooxazine (PubChem CID 102465851) has the molecular formula C22H31NO6 and a molecular weight of 405.49 g/mol. Its IUPAC name is (3S)-2-benzyl-3-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3,6-dihydrooxazine.

Molecular Properties

Compound Name(3S)-2-benzyl-3-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3,6-dihydrooxazine
PubChem CID102465851
Molecular FormulaC22H31NO6
Molecular Weight405.49 g/mol
Exact Mass405.22
IUPAC Name(3S)-2-benzyl-3-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3,6-dihydrooxazine
SMILESCOC1=CCON(Cc2ccccc2)[C@H]1[C@H]1OC(C)(C)O[C@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C22H31NO6/c1-21(2)25-14-17(27-21)19-20(29-22(3,4)28-19)18-16(24-5)11-12-26-23(18)13-15-9-7-6-8-10-15/h6-11,17-20H,12-14H2,1-5H3/t17-,18-,19+,20-/m1/s1
InChIKeyNAMGZJBHBUDIBQ-YSTOQKLRSA-N
XLogP3.00
TPSA58.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3S)-2-benzyl-3-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3,6-dihydrooxazine with MolForge

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Related Compounds

(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
(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
(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
(3aS,4R,6aR)-5-benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 134969947
[(3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl] diethyl phosphate
CID 135011066
N-Benzyl-1-(hydroxyamino)-2:3;4:5-di-O-isopropylidene-alpha-D-mannofuranose
CID 10618829
(1S)-N,N-dibenzyl-1-[(5S,6S)-4-methoxy-1,7-dioxaspiro[4.4]non-3-en-6-yl]ethanamine
CID 11111673
[(3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxazinan-5-yl]oxy-tert-butyl-dimethylsilane
CID 11316550

Frequently Asked Questions

What is the IUPAC name of (3S)-2-benzyl-3-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3,6-dihydrooxazine?
The IUPAC name of (3S)-2-benzyl-3-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3,6-dihydrooxazine (CID 102465851) is (3S)-2-benzyl-3-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3,6-dihydrooxazine.
What is the SMILES notation for (3S)-2-benzyl-3-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3,6-dihydrooxazine?
The canonical SMILES for (3S)-2-benzyl-3-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3,6-dihydrooxazine is COC1=CCON(Cc2ccccc2)[C@H]1[C@H]1OC(C)(C)O[C@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of (3S)-2-benzyl-3-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3,6-dihydrooxazine?
The InChIKey is NAMGZJBHBUDIBQ-YSTOQKLRSA-N. The full InChI is InChI=1S/C22H31NO6/c1-21(2)25-14-17(27-21)19-20(29-22(3,4)28-19)18-16(24-5)11-12-26-23(18)13-15-9-7-6-8-10-15/h6-11,17-20H,12-14H2,1-5H3/t17-,18-,19+,20-/m1/s1.
What are the key properties of (3S)-2-benzyl-3-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3,6-dihydrooxazine?
(3S)-2-benzyl-3-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3,6-dihydrooxazine has a molecular weight of 405.49 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-benzyl-3-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3,6-dihydrooxazine is sourced from PubChem (CID 102465851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).