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

C18H29NO8 — CID 11646741

IUPACmethyl (2R,3aR,7aR)-2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate
SMILESCOC(=O)[C@H](C[C@]1(C(=O)OC)C[C@H]2OCCC[C@H]2O1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H29NO8/c1-17(2,3)27-16(22)19-11(14(20)23-4)9-18(15(21)24-5)10-13-12(26-18)7-6-8-25-13/h11-13H,6-10H2,1-5H3,(H,19,22)/t11-,12+,13+,18+/m0/s1
InChIKeyPOVVUQXIVLABDI-NVAPZFDKSA-N
MW387.43 g/mol
LogP1.32
Rot. Bonds5

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

methyl (2R,3aR,7aR)-2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate (PubChem CID 11646741) has the molecular formula C18H29NO8 and a molecular weight of 387.43 g/mol. Its IUPAC name is methyl (2R,3aR,7aR)-2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3aR,7aR)-2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate
PubChem CID11646741
Molecular FormulaC18H29NO8
Molecular Weight387.43 g/mol
Exact Mass387.19
IUPAC Namemethyl (2R,3aR,7aR)-2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate
SMILESCOC(=O)[C@H](C[C@]1(C(=O)OC)C[C@H]2OCCC[C@H]2O1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H29NO8/c1-17(2,3)27-16(22)19-11(14(20)23-4)9-18(15(21)24-5)10-13-12(26-18)7-6-8-25-13/h11-13H,6-10H2,1-5H3,(H,19,22)/t11-,12+,13+,18+/m0/s1
InChIKeyPOVVUQXIVLABDI-NVAPZFDKSA-N
XLogP1.32
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3aR,7aR)-2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate?
The IUPAC name of methyl (2R,3aR,7aR)-2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate (CID 11646741) is methyl (2R,3aR,7aR)-2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate.
What is the SMILES notation for methyl (2R,3aR,7aR)-2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate?
The canonical SMILES for methyl (2R,3aR,7aR)-2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate is COC(=O)[C@H](C[C@]1(C(=O)OC)C[C@H]2OCCC[C@H]2O1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2R,3aR,7aR)-2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate?
The InChIKey is POVVUQXIVLABDI-NVAPZFDKSA-N. The full InChI is InChI=1S/C18H29NO8/c1-17(2,3)27-16(22)19-11(14(20)23-4)9-18(15(21)24-5)10-13-12(26-18)7-6-8-25-13/h11-13H,6-10H2,1-5H3,(H,19,22)/t11-,12+,13+,18+/m0/s1.
What are the key properties of methyl (2R,3aR,7aR)-2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate?
methyl (2R,3aR,7aR)-2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate has a molecular weight of 387.43 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3aR,7aR)-2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate is sourced from PubChem (CID 11646741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).