[(5S,7R,8S,9R)-9-acetamido-8-acetyloxy-2,2-dimethyl-1,3,6-trioxaspiro[4.4]nonan-7-yl]methyl 2,2-dimethylpropanoate

C18H29NO8 — CID 122383639

IUPAC[(5S,7R,8S,9R)-9-acetamido-8-acetyloxy-2,2-dimethyl-1,3,6-trioxaspiro[4.4]nonan-7-yl]methyl 2,2-dimethylpropanoate
SMILESCC(=O)N[C@@H]1[C@H](OC(C)=O)[C@@H](COC(=O)C(C)(C)C)O[C@@]12COC(C)(C)O2
InChIInChI=1S/C18H29NO8/c1-10(20)19-14-13(25-11(2)21)12(8-23-15(22)16(3,4)5)26-18(14)9-24-17(6,7)27-18/h12-14H,8-9H2,1-7H3,(H,19,20)/t12-,13-,14-,18-/m1/s1
InChIKeyBGPMWMPXCHFXHS-UHQDVWGKSA-N
MW387.43 g/mol
LogP0.89
Rot. Bonds4

About [(5S,7R,8S,9R)-9-acetamido-8-acetyloxy-2,2-dimethyl-1,3,6-trioxaspiro[4.4]nonan-7-yl]methyl 2,2-dimethylpropanoate

[(5S,7R,8S,9R)-9-acetamido-8-acetyloxy-2,2-dimethyl-1,3,6-trioxaspiro[4.4]nonan-7-yl]methyl 2,2-dimethylpropanoate (PubChem CID 122383639) has the molecular formula C18H29NO8 and a molecular weight of 387.43 g/mol. Its IUPAC name is [(5S,7R,8S,9R)-9-acetamido-8-acetyloxy-2,2-dimethyl-1,3,6-trioxaspiro[4.4]nonan-7-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(5S,7R,8S,9R)-9-acetamido-8-acetyloxy-2,2-dimethyl-1,3,6-trioxaspiro[4.4]nonan-7-yl]methyl 2,2-dimethylpropanoate
PubChem CID122383639
Molecular FormulaC18H29NO8
Molecular Weight387.43 g/mol
Exact Mass387.19
IUPAC Name[(5S,7R,8S,9R)-9-acetamido-8-acetyloxy-2,2-dimethyl-1,3,6-trioxaspiro[4.4]nonan-7-yl]methyl 2,2-dimethylpropanoate
SMILESCC(=O)N[C@@H]1[C@H](OC(C)=O)[C@@H](COC(=O)C(C)(C)C)O[C@@]12COC(C)(C)O2
InChIInChI=1S/C18H29NO8/c1-10(20)19-14-13(25-11(2)21)12(8-23-15(22)16(3,4)5)26-18(14)9-24-17(6,7)27-18/h12-14H,8-9H2,1-7H3,(H,19,20)/t12-,13-,14-,18-/m1/s1
InChIKeyBGPMWMPXCHFXHS-UHQDVWGKSA-N
XLogP0.89
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(5S,7R,8S,9R)-9-acetamido-8-acetyloxy-2,2-dimethyl-1,3,6-trioxaspiro[4.4]nonan-7-yl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

(8,9-diacetyloxy-2,2-dimethyl-1,3,6-trioxaspiro[4.4]nonan-7-yl)methyl acetate
CID 74037994
[(2R,3R,4R,5R,6S)-5-acetamido-3-acetyloxy-6-acetylsulfanyl-4-(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 102260387
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 10395087
[(1'R,3'aS,4S,11'aR)-2,2-dimethylspiro[1,3-dioxolane-4,3'-3a,5,10,11a-tetrahydro-1H-furo[3,4-c][2,5]benzodioxocine]-1'-yl]methyl acetate
CID 53343323
[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl 2,2-dimethylpropanoate
CID 14238831
[(2S,3S,4R,5R,6S)-6-amino-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 124823713
[(3R,6R)-6-amino-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 134974286
[(2R,3S,4S,5R,6S)-3-acetyloxy-4,5-bis(2,2-dimethylpropanoyloxy)-6-methoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 101180904
[(2R,3S,4S,5R,6S)-3,4-diacetyloxy-5-(2,2-dimethylpropanoyloxy)-6-methoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 101180901
[(2R,3R,4R,5R,6S,8R)-5-acetamido-3,4-diacetyloxy-8-[(1R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]methyl acetate
CID 10626684
[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2,2-dimethylpropanoate
CID 14864456
[(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[(E)-2-nitroethenyl]oxan-2-yl]methyl acetate
CID 10949431

Frequently Asked Questions

What is the IUPAC name of [(5S,7R,8S,9R)-9-acetamido-8-acetyloxy-2,2-dimethyl-1,3,6-trioxaspiro[4.4]nonan-7-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(5S,7R,8S,9R)-9-acetamido-8-acetyloxy-2,2-dimethyl-1,3,6-trioxaspiro[4.4]nonan-7-yl]methyl 2,2-dimethylpropanoate (CID 122383639) is [(5S,7R,8S,9R)-9-acetamido-8-acetyloxy-2,2-dimethyl-1,3,6-trioxaspiro[4.4]nonan-7-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(5S,7R,8S,9R)-9-acetamido-8-acetyloxy-2,2-dimethyl-1,3,6-trioxaspiro[4.4]nonan-7-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(5S,7R,8S,9R)-9-acetamido-8-acetyloxy-2,2-dimethyl-1,3,6-trioxaspiro[4.4]nonan-7-yl]methyl 2,2-dimethylpropanoate is CC(=O)N[C@@H]1[C@H](OC(C)=O)[C@@H](COC(=O)C(C)(C)C)O[C@@]12COC(C)(C)O2.
What is the InChIKey of [(5S,7R,8S,9R)-9-acetamido-8-acetyloxy-2,2-dimethyl-1,3,6-trioxaspiro[4.4]nonan-7-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is BGPMWMPXCHFXHS-UHQDVWGKSA-N. The full InChI is InChI=1S/C18H29NO8/c1-10(20)19-14-13(25-11(2)21)12(8-23-15(22)16(3,4)5)26-18(14)9-24-17(6,7)27-18/h12-14H,8-9H2,1-7H3,(H,19,20)/t12-,13-,14-,18-/m1/s1.
What are the key properties of [(5S,7R,8S,9R)-9-acetamido-8-acetyloxy-2,2-dimethyl-1,3,6-trioxaspiro[4.4]nonan-7-yl]methyl 2,2-dimethylpropanoate?
[(5S,7R,8S,9R)-9-acetamido-8-acetyloxy-2,2-dimethyl-1,3,6-trioxaspiro[4.4]nonan-7-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 387.43 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7R,8S,9R)-9-acetamido-8-acetyloxy-2,2-dimethyl-1,3,6-trioxaspiro[4.4]nonan-7-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 122383639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).