[(2R,3'S,3aR,6S,7R,7aR)-7-hydroxy-3'-[(2-methylpropan-2-yl)oxycarbonylamino]-2'-oxospiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2,5'-oxane]-6-yl] acetate

C18H27NO9 — CID 11689880

IUPAC[(2R,3'S,3aR,6S,7R,7aR)-7-hydroxy-3'-[(2-methylpropan-2-yl)oxycarbonylamino]-2'-oxospiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2,5'-oxane]-6-yl] acetate
SMILESCC(=O)O[C@H]1CO[C@@H]2C[C@]3(COC(=O)[C@@H](NC(=O)OC(C)(C)C)C3)O[C@@H]2[C@@H]1O
InChIInChI=1S/C18H27NO9/c1-9(20)26-12-7-24-11-6-18(27-14(11)13(12)21)5-10(15(22)25-8-18)19-16(23)28-17(2,3)4/h10-14,21H,5-8H2,1-4H3,(H,19,23)/t10-,11+,12-,13+,14-,18+/m0/s1
InChIKeyGBDQHRNGAXYNPL-WQPQFZGZSA-N
MW401.41 g/mol
LogP0.05
Rot. Bonds2

About [(2R,3'S,3aR,6S,7R,7aR)-7-hydroxy-3'-[(2-methylpropan-2-yl)oxycarbonylamino]-2'-oxospiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2,5'-oxane]-6-yl] acetate

[(2R,3'S,3aR,6S,7R,7aR)-7-hydroxy-3'-[(2-methylpropan-2-yl)oxycarbonylamino]-2'-oxospiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2,5'-oxane]-6-yl] acetate (PubChem CID 11689880) has the molecular formula C18H27NO9 and a molecular weight of 401.41 g/mol. Its IUPAC name is [(2R,3'S,3aR,6S,7R,7aR)-7-hydroxy-3'-[(2-methylpropan-2-yl)oxycarbonylamino]-2'-oxospiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2,5'-oxane]-6-yl] acetate.

Molecular Properties

Compound Name[(2R,3'S,3aR,6S,7R,7aR)-7-hydroxy-3'-[(2-methylpropan-2-yl)oxycarbonylamino]-2'-oxospiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2,5'-oxane]-6-yl] acetate
PubChem CID11689880
Molecular FormulaC18H27NO9
Molecular Weight401.41 g/mol
Exact Mass401.17
IUPAC Name[(2R,3'S,3aR,6S,7R,7aR)-7-hydroxy-3'-[(2-methylpropan-2-yl)oxycarbonylamino]-2'-oxospiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2,5'-oxane]-6-yl] acetate
SMILESCC(=O)O[C@H]1CO[C@@H]2C[C@]3(COC(=O)[C@@H](NC(=O)OC(C)(C)C)C3)O[C@@H]2[C@@H]1O
InChIInChI=1S/C18H27NO9/c1-9(20)26-12-7-24-11-6-18(27-14(11)13(12)21)5-10(15(22)25-8-18)19-16(23)28-17(2,3)4/h10-14,21H,5-8H2,1-4H3,(H,19,23)/t10-,11+,12-,13+,14-,18+/m0/s1
InChIKeyGBDQHRNGAXYNPL-WQPQFZGZSA-N
XLogP0.05
TPSA129.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2R,3'S,3aR,6S,7R,7aR)-7-hydroxy-3'-[(2-methylpropan-2-yl)oxycarbonylamino]-2'-oxospiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2,5'-oxane]-6-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3'S,3aR,6S,7R,7aR)-7-hydroxy-3'-[(2-methylpropan-2-yl)oxycarbonylamino]-2'-oxospiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2,5'-oxane]-6-yl] acetate?
The IUPAC name of [(2R,3'S,3aR,6S,7R,7aR)-7-hydroxy-3'-[(2-methylpropan-2-yl)oxycarbonylamino]-2'-oxospiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2,5'-oxane]-6-yl] acetate (CID 11689880) is [(2R,3'S,3aR,6S,7R,7aR)-7-hydroxy-3'-[(2-methylpropan-2-yl)oxycarbonylamino]-2'-oxospiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2,5'-oxane]-6-yl] acetate.
What is the SMILES notation for [(2R,3'S,3aR,6S,7R,7aR)-7-hydroxy-3'-[(2-methylpropan-2-yl)oxycarbonylamino]-2'-oxospiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2,5'-oxane]-6-yl] acetate?
The canonical SMILES for [(2R,3'S,3aR,6S,7R,7aR)-7-hydroxy-3'-[(2-methylpropan-2-yl)oxycarbonylamino]-2'-oxospiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2,5'-oxane]-6-yl] acetate is CC(=O)O[C@H]1CO[C@@H]2C[C@]3(COC(=O)[C@@H](NC(=O)OC(C)(C)C)C3)O[C@@H]2[C@@H]1O.
What is the InChIKey of [(2R,3'S,3aR,6S,7R,7aR)-7-hydroxy-3'-[(2-methylpropan-2-yl)oxycarbonylamino]-2'-oxospiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2,5'-oxane]-6-yl] acetate?
The InChIKey is GBDQHRNGAXYNPL-WQPQFZGZSA-N. The full InChI is InChI=1S/C18H27NO9/c1-9(20)26-12-7-24-11-6-18(27-14(11)13(12)21)5-10(15(22)25-8-18)19-16(23)28-17(2,3)4/h10-14,21H,5-8H2,1-4H3,(H,19,23)/t10-,11+,12-,13+,14-,18+/m0/s1.
What are the key properties of [(2R,3'S,3aR,6S,7R,7aR)-7-hydroxy-3'-[(2-methylpropan-2-yl)oxycarbonylamino]-2'-oxospiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2,5'-oxane]-6-yl] acetate?
[(2R,3'S,3aR,6S,7R,7aR)-7-hydroxy-3'-[(2-methylpropan-2-yl)oxycarbonylamino]-2'-oxospiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2,5'-oxane]-6-yl] acetate has a molecular weight of 401.41 g/mol, XLogP of 0.05, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3'S,3aR,6S,7R,7aR)-7-hydroxy-3'-[(2-methylpropan-2-yl)oxycarbonylamino]-2'-oxospiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2,5'-oxane]-6-yl] acetate is sourced from PubChem (CID 11689880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).