[(2S,4aR,6R,7R,8R,8aS)-6-(6-methoxy-6-oxohexoxy)-2-phenyl-7-(prop-2-enoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate

C31H37NO10 — CID 640147

IUPAC[(2S,4aR,6R,7R,8R,8aS)-6-(6-methoxy-6-oxohexoxy)-2-phenyl-7-(prop-2-enoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
SMILESC=CCOC(=O)N[C@H]1[C@H](OCCCCCC(=O)OC)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C31H37NO10/c1-3-18-38-31(35)32-25-27(41-28(34)21-13-7-4-8-14-21)26-23(20-39-29(42-26)22-15-9-5-10-16-22)40-30(25)37-19-12-6-11-17-24(33)36-2/h3-5,7-10,13-16,23,25-27,29-30H,1,6,11-12,17-20H2,2H3,(H,32,35)/t23-,25-,26-,27-,29+,30-/m1/s1
InChIKeyIVDPSMIYQGDQBI-DPPNACROSA-N
MW583.63 g/mol
LogP4.08
Rot. Bonds13

About [(2S,4aR,6R,7R,8R,8aS)-6-(6-methoxy-6-oxohexoxy)-2-phenyl-7-(prop-2-enoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate

[(2S,4aR,6R,7R,8R,8aS)-6-(6-methoxy-6-oxohexoxy)-2-phenyl-7-(prop-2-enoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate (PubChem CID 640147) has the molecular formula C31H37NO10 and a molecular weight of 583.63 g/mol. Its IUPAC name is [(2S,4aR,6R,7R,8R,8aS)-6-(6-methoxy-6-oxohexoxy)-2-phenyl-7-(prop-2-enoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate.

Molecular Properties

Compound Name[(2S,4aR,6R,7R,8R,8aS)-6-(6-methoxy-6-oxohexoxy)-2-phenyl-7-(prop-2-enoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
PubChem CID640147
Molecular FormulaC31H37NO10
Molecular Weight583.63 g/mol
Exact Mass583.24
IUPAC Name[(2S,4aR,6R,7R,8R,8aS)-6-(6-methoxy-6-oxohexoxy)-2-phenyl-7-(prop-2-enoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
SMILESC=CCOC(=O)N[C@H]1[C@H](OCCCCCC(=O)OC)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C31H37NO10/c1-3-18-38-31(35)32-25-27(41-28(34)21-13-7-4-8-14-21)26-23(20-39-29(42-26)22-15-9-5-10-16-22)40-30(25)37-19-12-6-11-17-24(33)36-2/h3-5,7-10,13-16,23,25-27,29-30H,1,6,11-12,17-20H2,2H3,(H,32,35)/t23-,25-,26-,27-,29+,30-/m1/s1
InChIKeyIVDPSMIYQGDQBI-DPPNACROSA-N
XLogP4.08
TPSA127.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.63
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2S,4aR,6R,7R,8R,8aS)-6-(6-methoxy-6-oxohexoxy)-2-phenyl-7-(prop-2-enoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,4aR,6R,7R,8R,8aS)-6-(6-methoxy-6-oxohexoxy)-2-phenyl-7-(prop-2-enoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate?
The IUPAC name of [(2S,4aR,6R,7R,8R,8aS)-6-(6-methoxy-6-oxohexoxy)-2-phenyl-7-(prop-2-enoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate (CID 640147) is [(2S,4aR,6R,7R,8R,8aS)-6-(6-methoxy-6-oxohexoxy)-2-phenyl-7-(prop-2-enoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate.
What is the SMILES notation for [(2S,4aR,6R,7R,8R,8aS)-6-(6-methoxy-6-oxohexoxy)-2-phenyl-7-(prop-2-enoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate?
The canonical SMILES for [(2S,4aR,6R,7R,8R,8aS)-6-(6-methoxy-6-oxohexoxy)-2-phenyl-7-(prop-2-enoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate is C=CCOC(=O)N[C@H]1[C@H](OCCCCCC(=O)OC)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2S,4aR,6R,7R,8R,8aS)-6-(6-methoxy-6-oxohexoxy)-2-phenyl-7-(prop-2-enoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate?
The InChIKey is IVDPSMIYQGDQBI-DPPNACROSA-N. The full InChI is InChI=1S/C31H37NO10/c1-3-18-38-31(35)32-25-27(41-28(34)21-13-7-4-8-14-21)26-23(20-39-29(42-26)22-15-9-5-10-16-22)40-30(25)37-19-12-6-11-17-24(33)36-2/h3-5,7-10,13-16,23,25-27,29-30H,1,6,11-12,17-20H2,2H3,(H,32,35)/t23-,25-,26-,27-,29+,30-/m1/s1.
What are the key properties of [(2S,4aR,6R,7R,8R,8aS)-6-(6-methoxy-6-oxohexoxy)-2-phenyl-7-(prop-2-enoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate?
[(2S,4aR,6R,7R,8R,8aS)-6-(6-methoxy-6-oxohexoxy)-2-phenyl-7-(prop-2-enoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate has a molecular weight of 583.63 g/mol, XLogP of 4.08, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4aR,6R,7R,8R,8aS)-6-(6-methoxy-6-oxohexoxy)-2-phenyl-7-(prop-2-enoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate is sourced from PubChem (CID 640147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).