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

C17H25NO5 — CID 11221002

IUPAC(3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxazinan-5-ol
SMILESCO[C@@H]1[C@H]([C@H]2COC(C)(C)O2)N(Cc2ccccc2)OC[C@H]1O
InChIInChI=1S/C17H25NO5/c1-17(2)21-11-14(23-17)15-16(20-3)13(19)10-22-18(15)9-12-7-5-4-6-8-12/h4-8,13-16,19H,9-11H2,1-3H3/t13-,14-,15+,16+/m1/s1
InChIKeyNCRVIBRXPBZINN-WCVJEAGWSA-N
MW323.39 g/mol
LogP1.33
Rot. Bonds4

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

(3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxazinan-5-ol (PubChem CID 11221002) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is (3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxazinan-5-ol.

Molecular Properties

Compound Name(3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxazinan-5-ol
PubChem CID11221002
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Name(3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxazinan-5-ol
SMILESCO[C@@H]1[C@H]([C@H]2COC(C)(C)O2)N(Cc2ccccc2)OC[C@H]1O
InChIInChI=1S/C17H25NO5/c1-17(2)21-11-14(23-17)15-16(20-3)13(19)10-22-18(15)9-12-7-5-4-6-8-12/h4-8,13-16,19H,9-11H2,1-3H3/t13-,14-,15+,16+/m1/s1
InChIKeyNCRVIBRXPBZINN-WCVJEAGWSA-N
XLogP1.33
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 72836876
N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]hydroxylamine
CID 10516661
(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
(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-ethenyl-4,4-dimethoxy-3,7-dihydrooxazepine
CID 12166714
(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
(3R)-2-benzyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3,6-dihydrooxazine
CID 100980610
[(3aR,4R,6R,6aR)-4-[benzyl(hydroxy)amino]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 101165636
(1S,4S,7R,8R)-9-benzyl-7-methoxy-2,2-dimethyl-3,6,10-trioxa-9-azatricyclo[5.4.0.04,8]undecane
CID 102033887
2-N-Benzyl-2,6-dideoxy-2,6-imino-3,4-O-isopropylidene-D-allononitrile
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CID 28960394

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-methoxyoxazinan-5-ol?
The IUPAC name of (3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxazinan-5-ol (CID 11221002) is (3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxazinan-5-ol.
What is the SMILES notation for (3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxazinan-5-ol?
The canonical SMILES for (3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxazinan-5-ol is CO[C@@H]1[C@H]([C@H]2COC(C)(C)O2)N(Cc2ccccc2)OC[C@H]1O.
What is the InChIKey of (3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxazinan-5-ol?
The InChIKey is NCRVIBRXPBZINN-WCVJEAGWSA-N. The full InChI is InChI=1S/C17H25NO5/c1-17(2)21-11-14(23-17)15-16(20-3)13(19)10-22-18(15)9-12-7-5-4-6-8-12/h4-8,13-16,19H,9-11H2,1-3H3/t13-,14-,15+,16+/m1/s1.
What are the key properties of (3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxazinan-5-ol?
(3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxazinan-5-ol has a molecular weight of 323.39 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 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-methoxyoxazinan-5-ol is sourced from PubChem (CID 11221002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).