methyl (2R,3aR,7aS)-2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-7-oxo-3a,5,6,7a-tetrahydro-3H-furo[3,2-b]pyran-2-carboxylate

C18H27NO9 — CID 11553125

IUPACmethyl (2R,3aR,7aS)-2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-7-oxo-3a,5,6,7a-tetrahydro-3H-furo[3,2-b]pyran-2-carboxylate
SMILESCOC(=O)[C@H](C[C@]1(C(=O)OC)C[C@H]2OCCC(=O)[C@H]2O1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO9/c1-17(2,3)28-16(23)19-10(14(21)24-4)8-18(15(22)25-5)9-12-13(27-18)11(20)6-7-26-12/h10,12-13H,6-9H2,1-5H3,(H,19,23)/t10-,12+,13+,18+/m0/s1
InChIKeyJHFRWONZVORJDO-OAMPVXHKSA-N
MW401.41 g/mol
LogP0.50
Rot. Bonds5

About methyl (2R,3aR,7aS)-2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-7-oxo-3a,5,6,7a-tetrahydro-3H-furo[3,2-b]pyran-2-carboxylate

methyl (2R,3aR,7aS)-2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-7-oxo-3a,5,6,7a-tetrahydro-3H-furo[3,2-b]pyran-2-carboxylate (PubChem CID 11553125) has the molecular formula C18H27NO9 and a molecular weight of 401.41 g/mol. Its IUPAC name is methyl (2R,3aR,7aS)-2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-7-oxo-3a,5,6,7a-tetrahydro-3H-furo[3,2-b]pyran-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3aR,7aS)-2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-7-oxo-3a,5,6,7a-tetrahydro-3H-furo[3,2-b]pyran-2-carboxylate
PubChem CID11553125
Molecular FormulaC18H27NO9
Molecular Weight401.41 g/mol
Exact Mass401.17
IUPAC Namemethyl (2R,3aR,7aS)-2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-7-oxo-3a,5,6,7a-tetrahydro-3H-furo[3,2-b]pyran-2-carboxylate
SMILESCOC(=O)[C@H](C[C@]1(C(=O)OC)C[C@H]2OCCC(=O)[C@H]2O1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO9/c1-17(2,3)28-16(23)19-10(14(21)24-4)8-18(15(22)25-5)9-12-13(27-18)11(20)6-7-26-12/h10,12-13H,6-9H2,1-5H3,(H,19,23)/t10-,12+,13+,18+/m0/s1
InChIKeyJHFRWONZVORJDO-OAMPVXHKSA-N
XLogP0.50
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (2R,3aR,7aS)-2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-7-oxo-3a,5,6,7a-tetrahydro-3H-furo[3,2-b]pyran-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3aR,7aS)-2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-7-oxo-3a,5,6,7a-tetrahydro-3H-furo[3,2-b]pyran-2-carboxylate?
The IUPAC name of methyl (2R,3aR,7aS)-2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-7-oxo-3a,5,6,7a-tetrahydro-3H-furo[3,2-b]pyran-2-carboxylate (CID 11553125) is methyl (2R,3aR,7aS)-2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-7-oxo-3a,5,6,7a-tetrahydro-3H-furo[3,2-b]pyran-2-carboxylate.
What is the SMILES notation for methyl (2R,3aR,7aS)-2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-7-oxo-3a,5,6,7a-tetrahydro-3H-furo[3,2-b]pyran-2-carboxylate?
The canonical SMILES for methyl (2R,3aR,7aS)-2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-7-oxo-3a,5,6,7a-tetrahydro-3H-furo[3,2-b]pyran-2-carboxylate is COC(=O)[C@H](C[C@]1(C(=O)OC)C[C@H]2OCCC(=O)[C@H]2O1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2R,3aR,7aS)-2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-7-oxo-3a,5,6,7a-tetrahydro-3H-furo[3,2-b]pyran-2-carboxylate?
The InChIKey is JHFRWONZVORJDO-OAMPVXHKSA-N. The full InChI is InChI=1S/C18H27NO9/c1-17(2,3)28-16(23)19-10(14(21)24-4)8-18(15(22)25-5)9-12-13(27-18)11(20)6-7-26-12/h10,12-13H,6-9H2,1-5H3,(H,19,23)/t10-,12+,13+,18+/m0/s1.
What are the key properties of methyl (2R,3aR,7aS)-2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-7-oxo-3a,5,6,7a-tetrahydro-3H-furo[3,2-b]pyran-2-carboxylate?
methyl (2R,3aR,7aS)-2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-7-oxo-3a,5,6,7a-tetrahydro-3H-furo[3,2-b]pyran-2-carboxylate has a molecular weight of 401.41 g/mol, XLogP of 0.50, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3aR,7aS)-2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-7-oxo-3a,5,6,7a-tetrahydro-3H-furo[3,2-b]pyran-2-carboxylate is sourced from PubChem (CID 11553125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).