[(1R,2R,3R,4R,5S)-4-acetamido-2-acetyloxy-3-(1-hydroxyethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl acetate

C15H23NO9 — CID 144963321

IUPAC[(1R,2R,3R,4R,5S)-4-acetamido-2-acetyloxy-3-(1-hydroxyethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl acetate
SMILESCC(=O)N[C@H]1[C@H]2OC[C@](COC(C)=O)(O2)[C@H](OC(C)=O)[C@@H]1OC(C)O
InChIInChI=1S/C15H23NO9/c1-7(17)16-11-12(23-9(3)19)13(24-10(4)20)15(5-21-8(2)18)6-22-14(11)25-15/h9,11-14,19H,5-6H2,1-4H3,(H,16,17)/t9?,11-,12-,13-,14+,15+/m1/s1
InChIKeyDPVBIJUJLSVCGC-RNVYMBSMSA-N
MW361.35 g/mol
LogP-1.17
Rot. Bonds6

About [(1R,2R,3R,4R,5S)-4-acetamido-2-acetyloxy-3-(1-hydroxyethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl acetate

[(1R,2R,3R,4R,5S)-4-acetamido-2-acetyloxy-3-(1-hydroxyethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl acetate (PubChem CID 144963321) has the molecular formula C15H23NO9 and a molecular weight of 361.35 g/mol. Its IUPAC name is [(1R,2R,3R,4R,5S)-4-acetamido-2-acetyloxy-3-(1-hydroxyethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,2R,3R,4R,5S)-4-acetamido-2-acetyloxy-3-(1-hydroxyethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl acetate
PubChem CID144963321
Molecular FormulaC15H23NO9
Molecular Weight361.35 g/mol
Exact Mass361.14
IUPAC Name[(1R,2R,3R,4R,5S)-4-acetamido-2-acetyloxy-3-(1-hydroxyethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl acetate
SMILESCC(=O)N[C@H]1[C@H]2OC[C@](COC(C)=O)(O2)[C@H](OC(C)=O)[C@@H]1OC(C)O
InChIInChI=1S/C15H23NO9/c1-7(17)16-11-12(23-9(3)19)13(24-10(4)20)15(5-21-8(2)18)6-22-14(11)25-15/h9,11-14,19H,5-6H2,1-4H3,(H,16,17)/t9?,11-,12-,13-,14+,15+/m1/s1
InChIKeyDPVBIJUJLSVCGC-RNVYMBSMSA-N
XLogP-1.17
TPSA129.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 5-1.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(1R,2R,3R,4R,5S)-4-acetamido-2-acetyloxy-3-(1-hydroxyethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl acetate with MolForge

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Related Compounds

(2,3,4,5,6-pentafluorophenyl) 5-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pentanoate
CID 137353344
N-[(2R,3R,4R)-2,3-dihydroxy-1-(propan-2-yloxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
CID 167420748
N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(sulfanylmethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
CID 123215610
N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-[2-[2-[2-[2-(1-hydroxyethylsulfanyl)ethoxy]ethoxy]ethoxy]ethoxymethyl]-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
CID 155274350
N-[(1S,2R,3R,4R,5S)-1-(butoxymethyl)-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
CID 118510871
[(1R,2R,3S,4R,5S)-2-acetamido-3,4,5-triacetyloxy-1-hydroxycyclopentyl]methyl acetate
CID 10318137
[(1S,2S,3R,4S,5S)-2-acetamido-3,4,5-triacetyloxy-1-hydroxycyclopentyl]methyl acetate
CID 10362888
N-[(1S,2R,4R,5S)-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxymethyl]-3-(2-hydroxypropan-2-yloxy)-2-methyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
CID 158151939
2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 118510852
S-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl] ethanethioate
CID 118510989
2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]-N-(3-aminopropyl)pentanamide
CID 174237825
[(2R,3S,4S,5R,6R)-4-acetamido-3,5-diacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl acetate
CID 10996010

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,4R,5S)-4-acetamido-2-acetyloxy-3-(1-hydroxyethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl acetate?
The IUPAC name of [(1R,2R,3R,4R,5S)-4-acetamido-2-acetyloxy-3-(1-hydroxyethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl acetate (CID 144963321) is [(1R,2R,3R,4R,5S)-4-acetamido-2-acetyloxy-3-(1-hydroxyethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl acetate.
What is the SMILES notation for [(1R,2R,3R,4R,5S)-4-acetamido-2-acetyloxy-3-(1-hydroxyethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl acetate?
The canonical SMILES for [(1R,2R,3R,4R,5S)-4-acetamido-2-acetyloxy-3-(1-hydroxyethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl acetate is CC(=O)N[C@H]1[C@H]2OC[C@](COC(C)=O)(O2)[C@H](OC(C)=O)[C@@H]1OC(C)O.
What is the InChIKey of [(1R,2R,3R,4R,5S)-4-acetamido-2-acetyloxy-3-(1-hydroxyethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl acetate?
The InChIKey is DPVBIJUJLSVCGC-RNVYMBSMSA-N. The full InChI is InChI=1S/C15H23NO9/c1-7(17)16-11-12(23-9(3)19)13(24-10(4)20)15(5-21-8(2)18)6-22-14(11)25-15/h9,11-14,19H,5-6H2,1-4H3,(H,16,17)/t9?,11-,12-,13-,14+,15+/m1/s1.
What are the key properties of [(1R,2R,3R,4R,5S)-4-acetamido-2-acetyloxy-3-(1-hydroxyethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl acetate?
[(1R,2R,3R,4R,5S)-4-acetamido-2-acetyloxy-3-(1-hydroxyethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl acetate has a molecular weight of 361.35 g/mol, XLogP of -1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,4R,5S)-4-acetamido-2-acetyloxy-3-(1-hydroxyethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl acetate is sourced from PubChem (CID 144963321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).