methyl (3R,4S,5R,7S)-4-acetamido-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-7-methoxy-1,6-dioxaspiro[2.5]octane-7-carboxylate

C17H27NO9 — CID 15403437

IUPACmethyl (3R,4S,5R,7S)-4-acetamido-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-7-methoxy-1,6-dioxaspiro[2.5]octane-7-carboxylate
SMILESCOC(=O)[C@]1(OC)C[C@]2(CO2)[C@@H](NC(C)=O)[C@H]([C@@H](O)[C@H]2COC(C)(C)O2)O1
InChIInChI=1S/C17H27NO9/c1-9(19)18-13-12(11(20)10-6-24-15(2,3)26-10)27-17(23-5,14(21)22-4)7-16(13)8-25-16/h10-13,20H,6-8H2,1-5H3,(H,18,19)/t10-,11+,12+,13+,16+,17+/m1/s1
InChIKeyZSDSRVQBXOWJSP-IAEMXTMZSA-N
MW389.40 g/mol
LogP-0.92
Rot. Bonds5

About methyl (3R,4S,5R,7S)-4-acetamido-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-7-methoxy-1,6-dioxaspiro[2.5]octane-7-carboxylate

methyl (3R,4S,5R,7S)-4-acetamido-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-7-methoxy-1,6-dioxaspiro[2.5]octane-7-carboxylate (PubChem CID 15403437) has the molecular formula C17H27NO9 and a molecular weight of 389.40 g/mol. Its IUPAC name is methyl (3R,4S,5R,7S)-4-acetamido-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-7-methoxy-1,6-dioxaspiro[2.5]octane-7-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S,5R,7S)-4-acetamido-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-7-methoxy-1,6-dioxaspiro[2.5]octane-7-carboxylate
PubChem CID15403437
Molecular FormulaC17H27NO9
Molecular Weight389.40 g/mol
Exact Mass389.17
IUPAC Namemethyl (3R,4S,5R,7S)-4-acetamido-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-7-methoxy-1,6-dioxaspiro[2.5]octane-7-carboxylate
SMILESCOC(=O)[C@]1(OC)C[C@]2(CO2)[C@@H](NC(C)=O)[C@H]([C@@H](O)[C@H]2COC(C)(C)O2)O1
InChIInChI=1S/C17H27NO9/c1-9(19)18-13-12(11(20)10-6-24-15(2,3)26-10)27-17(23-5,14(21)22-4)7-16(13)8-25-16/h10-13,20H,6-8H2,1-5H3,(H,18,19)/t10-,11+,12+,13+,16+,17+/m1/s1
InChIKeyZSDSRVQBXOWJSP-IAEMXTMZSA-N
XLogP-0.92
TPSA125.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 5-0.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (3R,4S,5R,7S)-4-acetamido-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-7-methoxy-1,6-dioxaspiro[2.5]octane-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S,5R,7S)-4-acetamido-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-7-methoxy-1,6-dioxaspiro[2.5]octane-7-carboxylate?
The IUPAC name of methyl (3R,4S,5R,7S)-4-acetamido-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-7-methoxy-1,6-dioxaspiro[2.5]octane-7-carboxylate (CID 15403437) is methyl (3R,4S,5R,7S)-4-acetamido-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-7-methoxy-1,6-dioxaspiro[2.5]octane-7-carboxylate.
What is the SMILES notation for methyl (3R,4S,5R,7S)-4-acetamido-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-7-methoxy-1,6-dioxaspiro[2.5]octane-7-carboxylate?
The canonical SMILES for methyl (3R,4S,5R,7S)-4-acetamido-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-7-methoxy-1,6-dioxaspiro[2.5]octane-7-carboxylate is COC(=O)[C@]1(OC)C[C@]2(CO2)[C@@H](NC(C)=O)[C@H]([C@@H](O)[C@H]2COC(C)(C)O2)O1.
What is the InChIKey of methyl (3R,4S,5R,7S)-4-acetamido-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-7-methoxy-1,6-dioxaspiro[2.5]octane-7-carboxylate?
The InChIKey is ZSDSRVQBXOWJSP-IAEMXTMZSA-N. The full InChI is InChI=1S/C17H27NO9/c1-9(19)18-13-12(11(20)10-6-24-15(2,3)26-10)27-17(23-5,14(21)22-4)7-16(13)8-25-16/h10-13,20H,6-8H2,1-5H3,(H,18,19)/t10-,11+,12+,13+,16+,17+/m1/s1.
What are the key properties of methyl (3R,4S,5R,7S)-4-acetamido-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-7-methoxy-1,6-dioxaspiro[2.5]octane-7-carboxylate?
methyl (3R,4S,5R,7S)-4-acetamido-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-7-methoxy-1,6-dioxaspiro[2.5]octane-7-carboxylate has a molecular weight of 389.40 g/mol, XLogP of -0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S,5R,7S)-4-acetamido-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-7-methoxy-1,6-dioxaspiro[2.5]octane-7-carboxylate is sourced from PubChem (CID 15403437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).