(1R,3S,4R,8S,10R)-4-hydroxy-4-(2-hydroxypropan-2-yl)-10-phenyl-2,9,11-trioxa-6-azatricyclo[6.4.0.03,6]dodecan-5-one

C17H21NO6 — CID 102083607

IUPAC(1R,3S,4R,8S,10R)-4-hydroxy-4-(2-hydroxypropan-2-yl)-10-phenyl-2,9,11-trioxa-6-azatricyclo[6.4.0.03,6]dodecan-5-one
SMILESCC(C)(O)[C@]1(O)C(=O)N2C[C@@H]3O[C@H](c4ccccc4)OC[C@H]3O[C@H]21
InChIInChI=1S/C17H21NO6/c1-16(2,20)17(21)14(19)18-8-11-12(24-15(17)18)9-22-13(23-11)10-6-4-3-5-7-10/h3-7,11-13,15,20-21H,8-9H2,1-2H3/t11-,12+,13+,15-,17-/m0/s1
InChIKeyMFJCWRKGFRUEKW-KAHWEZKRSA-N
MW335.36 g/mol
LogP0.17
Rot. Bonds2

About (1R,3S,4R,8S,10R)-4-hydroxy-4-(2-hydroxypropan-2-yl)-10-phenyl-2,9,11-trioxa-6-azatricyclo[6.4.0.03,6]dodecan-5-one

(1R,3S,4R,8S,10R)-4-hydroxy-4-(2-hydroxypropan-2-yl)-10-phenyl-2,9,11-trioxa-6-azatricyclo[6.4.0.03,6]dodecan-5-one (PubChem CID 102083607) has the molecular formula C17H21NO6 and a molecular weight of 335.36 g/mol. Its IUPAC name is (1R,3S,4R,8S,10R)-4-hydroxy-4-(2-hydroxypropan-2-yl)-10-phenyl-2,9,11-trioxa-6-azatricyclo[6.4.0.03,6]dodecan-5-one.

Molecular Properties

Compound Name(1R,3S,4R,8S,10R)-4-hydroxy-4-(2-hydroxypropan-2-yl)-10-phenyl-2,9,11-trioxa-6-azatricyclo[6.4.0.03,6]dodecan-5-one
PubChem CID102083607
Molecular FormulaC17H21NO6
Molecular Weight335.36 g/mol
Exact Mass335.14
IUPAC Name(1R,3S,4R,8S,10R)-4-hydroxy-4-(2-hydroxypropan-2-yl)-10-phenyl-2,9,11-trioxa-6-azatricyclo[6.4.0.03,6]dodecan-5-one
SMILESCC(C)(O)[C@]1(O)C(=O)N2C[C@@H]3O[C@H](c4ccccc4)OC[C@H]3O[C@H]21
InChIInChI=1S/C17H21NO6/c1-16(2,20)17(21)14(19)18-8-11-12(24-15(17)18)9-22-13(23-11)10-6-4-3-5-7-10/h3-7,11-13,15,20-21H,8-9H2,1-2H3/t11-,12+,13+,15-,17-/m0/s1
InChIKeyMFJCWRKGFRUEKW-KAHWEZKRSA-N
XLogP0.17
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,3S,4R,8S,10R)-4-hydroxy-4-(2-hydroxypropan-2-yl)-10-phenyl-2,9,11-trioxa-6-azatricyclo[6.4.0.03,6]dodecan-5-one with MolForge

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Related Compounds

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4-tert-butyl-2-phenyl-1,3-dioxolane
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(1R,2R,4R,7S,9R,12R)-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,7]tridecane
CID 15481441
4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 630953
(4R,4aR,6R,8aS)-6-phenyl-4-[(4R)-2-phenyl-1,3-dioxolan-4-yl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
CID 23252784
(1S,3R,6R,8S,10R,12S,13S,17R)-13-hydroxy-12-methyl-6-phenyl-2,5,7,11,16-pentaoxatetracyclo[8.8.0.03,8.012,17]octadecan-15-one
CID 11440277
2-[(2R,4aR,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-phenyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]acetaldehyde
CID 11732265
(1R,3S,7R,10S,12R)-12-phenyl-2,6,11,13-tetraoxatricyclo[8.4.0.03,7]tetradecan-5-one
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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R,8S,10R)-4-hydroxy-4-(2-hydroxypropan-2-yl)-10-phenyl-2,9,11-trioxa-6-azatricyclo[6.4.0.03,6]dodecan-5-one?
The IUPAC name of (1R,3S,4R,8S,10R)-4-hydroxy-4-(2-hydroxypropan-2-yl)-10-phenyl-2,9,11-trioxa-6-azatricyclo[6.4.0.03,6]dodecan-5-one (CID 102083607) is (1R,3S,4R,8S,10R)-4-hydroxy-4-(2-hydroxypropan-2-yl)-10-phenyl-2,9,11-trioxa-6-azatricyclo[6.4.0.03,6]dodecan-5-one.
What is the SMILES notation for (1R,3S,4R,8S,10R)-4-hydroxy-4-(2-hydroxypropan-2-yl)-10-phenyl-2,9,11-trioxa-6-azatricyclo[6.4.0.03,6]dodecan-5-one?
The canonical SMILES for (1R,3S,4R,8S,10R)-4-hydroxy-4-(2-hydroxypropan-2-yl)-10-phenyl-2,9,11-trioxa-6-azatricyclo[6.4.0.03,6]dodecan-5-one is CC(C)(O)[C@]1(O)C(=O)N2C[C@@H]3O[C@H](c4ccccc4)OC[C@H]3O[C@H]21.
What is the InChIKey of (1R,3S,4R,8S,10R)-4-hydroxy-4-(2-hydroxypropan-2-yl)-10-phenyl-2,9,11-trioxa-6-azatricyclo[6.4.0.03,6]dodecan-5-one?
The InChIKey is MFJCWRKGFRUEKW-KAHWEZKRSA-N. The full InChI is InChI=1S/C17H21NO6/c1-16(2,20)17(21)14(19)18-8-11-12(24-15(17)18)9-22-13(23-11)10-6-4-3-5-7-10/h3-7,11-13,15,20-21H,8-9H2,1-2H3/t11-,12+,13+,15-,17-/m0/s1.
What are the key properties of (1R,3S,4R,8S,10R)-4-hydroxy-4-(2-hydroxypropan-2-yl)-10-phenyl-2,9,11-trioxa-6-azatricyclo[6.4.0.03,6]dodecan-5-one?
(1R,3S,4R,8S,10R)-4-hydroxy-4-(2-hydroxypropan-2-yl)-10-phenyl-2,9,11-trioxa-6-azatricyclo[6.4.0.03,6]dodecan-5-one has a molecular weight of 335.36 g/mol, XLogP of 0.17, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R,8S,10R)-4-hydroxy-4-(2-hydroxypropan-2-yl)-10-phenyl-2,9,11-trioxa-6-azatricyclo[6.4.0.03,6]dodecan-5-one is sourced from PubChem (CID 102083607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).