N-[(1R,2S,3S,4S,5R)-2-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-N-prop-2-enylacetamide

C18H23NO5 — CID 11782562

IUPACN-[(1R,2S,3S,4S,5R)-2-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-N-prop-2-enylacetamide
SMILESC=CCN(C(C)=O)[C@H]1[C@H](O)[C@H]2CO[C@H](O2)[C@H]1OCc1ccccc1
InChIInChI=1S/C18H23NO5/c1-3-9-19(12(2)20)15-16(21)14-11-23-18(24-14)17(15)22-10-13-7-5-4-6-8-13/h3-8,14-18,21H,1,9-11H2,2H3/t14-,15+,16-,17+,18-/m1/s1
InChIKeyLTYNEFDISQRURX-MDMSPXHWSA-N
MW333.38 g/mol
LogP1.09
Rot. Bonds6

About N-[(1R,2S,3S,4S,5R)-2-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-N-prop-2-enylacetamide

N-[(1R,2S,3S,4S,5R)-2-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-N-prop-2-enylacetamide (PubChem CID 11782562) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is N-[(1R,2S,3S,4S,5R)-2-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-N-prop-2-enylacetamide.

Molecular Properties

Compound NameN-[(1R,2S,3S,4S,5R)-2-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-N-prop-2-enylacetamide
PubChem CID11782562
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC NameN-[(1R,2S,3S,4S,5R)-2-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-N-prop-2-enylacetamide
SMILESC=CCN(C(C)=O)[C@H]1[C@H](O)[C@H]2CO[C@H](O2)[C@H]1OCc1ccccc1
InChIInChI=1S/C18H23NO5/c1-3-9-19(12(2)20)15-16(21)14-11-23-18(24-14)17(15)22-10-13-7-5-4-6-8-13/h3-8,14-18,21H,1,9-11H2,2H3/t14-,15+,16-,17+,18-/m1/s1
InChIKeyLTYNEFDISQRURX-MDMSPXHWSA-N
XLogP1.09
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,3S,4R,5R)-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 12905001
[(1R,2R,3S,4R,5R)-4-acetyloxy-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
CID 14033686
2-methoxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74021074
(1S,2R,3S,4R,5R)-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane-2,4-diol
CID 99123038
2,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-3-carbaldehyde
CID 123219168
(1R,2R,3S,4R,5R)-4-chloro-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 10880183
N-[2,3-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
CID 135067404
(1R,4R,5R,6S,7R)-6,7-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octan-4-ol
CID 10947855
(2R,3S,4S,5R,6R)-5-acetyloxy-3-hydroxy-6-methoxy-4-phenylmethoxyoxane-2-carboxylic acid
CID 10042847
(1R,2S,3S,4R,5R)-4-(oxan-2-yloxy)-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 12813130
(1R,2R,3R,4S)-3-fluoro-4-methoxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane
CID 70384779
[(2R,3R,4S,5S,6R)-6-ethenyl-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
CID 101254952

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3S,4S,5R)-2-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-N-prop-2-enylacetamide?
The IUPAC name of N-[(1R,2S,3S,4S,5R)-2-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-N-prop-2-enylacetamide (CID 11782562) is N-[(1R,2S,3S,4S,5R)-2-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-N-prop-2-enylacetamide.
What is the SMILES notation for N-[(1R,2S,3S,4S,5R)-2-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-N-prop-2-enylacetamide?
The canonical SMILES for N-[(1R,2S,3S,4S,5R)-2-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-N-prop-2-enylacetamide is C=CCN(C(C)=O)[C@H]1[C@H](O)[C@H]2CO[C@H](O2)[C@H]1OCc1ccccc1.
What is the InChIKey of N-[(1R,2S,3S,4S,5R)-2-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-N-prop-2-enylacetamide?
The InChIKey is LTYNEFDISQRURX-MDMSPXHWSA-N. The full InChI is InChI=1S/C18H23NO5/c1-3-9-19(12(2)20)15-16(21)14-11-23-18(24-14)17(15)22-10-13-7-5-4-6-8-13/h3-8,14-18,21H,1,9-11H2,2H3/t14-,15+,16-,17+,18-/m1/s1.
What are the key properties of N-[(1R,2S,3S,4S,5R)-2-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-N-prop-2-enylacetamide?
N-[(1R,2S,3S,4S,5R)-2-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-N-prop-2-enylacetamide has a molecular weight of 333.38 g/mol, XLogP of 1.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3S,4S,5R)-2-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-N-prop-2-enylacetamide is sourced from PubChem (CID 11782562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).