methyl 3-[(5aS,8R,9S,9aR)-8-(2-hydroxypropan-2-yl)-11-methoxy-4,5a,9-trimethyl-1-oxo-3,6,7,8,9a,10-hexahydro-[2]benzofuro[5,6-b]chromen-9-yl]propanoate

C26H36O7 — CID 56839853

IUPACmethyl 3-[(5aS,8R,9S,9aR)-8-(2-hydroxypropan-2-yl)-11-methoxy-4,5a,9-trimethyl-1-oxo-3,6,7,8,9a,10-hexahydro-[2]benzofuro[5,6-b]chromen-9-yl]propanoate
SMILESCOC(=O)CC[C@]1(C)[C@H]2Cc3c(c(C)c4c(c3OC)C(=O)OC4)O[C@@]2(C)CC[C@H]1C(C)(C)O
InChIInChI=1S/C26H36O7/c1-14-16-13-32-23(28)20(16)22(31-7)15-12-18-25(4,10-9-19(27)30-6)17(24(2,3)29)8-11-26(18,5)33-21(14)15/h17-18,29H,8-13H2,1-7H3/t17-,18+,25-,26-/m0/s1
InChIKeyJKFLFNMNDLLEOU-PERMLSPLSA-N
MW460.57 g/mol
LogP4.12
Rot. Bonds5

About methyl 3-[(5aS,8R,9S,9aR)-8-(2-hydroxypropan-2-yl)-11-methoxy-4,5a,9-trimethyl-1-oxo-3,6,7,8,9a,10-hexahydro-[2]benzofuro[5,6-b]chromen-9-yl]propanoate

methyl 3-[(5aS,8R,9S,9aR)-8-(2-hydroxypropan-2-yl)-11-methoxy-4,5a,9-trimethyl-1-oxo-3,6,7,8,9a,10-hexahydro-[2]benzofuro[5,6-b]chromen-9-yl]propanoate (PubChem CID 56839853) has the molecular formula C26H36O7 and a molecular weight of 460.57 g/mol. Its IUPAC name is methyl 3-[(5aS,8R,9S,9aR)-8-(2-hydroxypropan-2-yl)-11-methoxy-4,5a,9-trimethyl-1-oxo-3,6,7,8,9a,10-hexahydro-[2]benzofuro[5,6-b]chromen-9-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(5aS,8R,9S,9aR)-8-(2-hydroxypropan-2-yl)-11-methoxy-4,5a,9-trimethyl-1-oxo-3,6,7,8,9a,10-hexahydro-[2]benzofuro[5,6-b]chromen-9-yl]propanoate
PubChem CID56839853
Molecular FormulaC26H36O7
Molecular Weight460.57 g/mol
Exact Mass460.25
IUPAC Namemethyl 3-[(5aS,8R,9S,9aR)-8-(2-hydroxypropan-2-yl)-11-methoxy-4,5a,9-trimethyl-1-oxo-3,6,7,8,9a,10-hexahydro-[2]benzofuro[5,6-b]chromen-9-yl]propanoate
SMILESCOC(=O)CC[C@]1(C)[C@H]2Cc3c(c(C)c4c(c3OC)C(=O)OC4)O[C@@]2(C)CC[C@H]1C(C)(C)O
InChIInChI=1S/C26H36O7/c1-14-16-13-32-23(28)20(16)22(31-7)15-12-18-25(4,10-9-19(27)30-6)17(24(2,3)29)8-11-26(18,5)33-21(14)15/h17-18,29H,8-13H2,1-7H3/t17-,18+,25-,26-/m0/s1
InChIKeyJKFLFNMNDLLEOU-PERMLSPLSA-N
XLogP4.12
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[(5aS,8R,9S,9aR)-8-(2-hydroxypropan-2-yl)-11-methoxy-4,5a,9-trimethyl-1-oxo-3,6,7,8,9a,10-hexahydro-[2]benzofuro[5,6-b]chromen-9-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5aS,8R,9S,9aR)-8-(2-hydroxypropan-2-yl)-11-methoxy-4,5a,9-trimethyl-1-oxo-3,6,7,8,9a,10-hexahydro-[2]benzofuro[5,6-b]chromen-9-yl]propanoate?
The IUPAC name of methyl 3-[(5aS,8R,9S,9aR)-8-(2-hydroxypropan-2-yl)-11-methoxy-4,5a,9-trimethyl-1-oxo-3,6,7,8,9a,10-hexahydro-[2]benzofuro[5,6-b]chromen-9-yl]propanoate (CID 56839853) is methyl 3-[(5aS,8R,9S,9aR)-8-(2-hydroxypropan-2-yl)-11-methoxy-4,5a,9-trimethyl-1-oxo-3,6,7,8,9a,10-hexahydro-[2]benzofuro[5,6-b]chromen-9-yl]propanoate.
What is the SMILES notation for methyl 3-[(5aS,8R,9S,9aR)-8-(2-hydroxypropan-2-yl)-11-methoxy-4,5a,9-trimethyl-1-oxo-3,6,7,8,9a,10-hexahydro-[2]benzofuro[5,6-b]chromen-9-yl]propanoate?
The canonical SMILES for methyl 3-[(5aS,8R,9S,9aR)-8-(2-hydroxypropan-2-yl)-11-methoxy-4,5a,9-trimethyl-1-oxo-3,6,7,8,9a,10-hexahydro-[2]benzofuro[5,6-b]chromen-9-yl]propanoate is COC(=O)CC[C@]1(C)[C@H]2Cc3c(c(C)c4c(c3OC)C(=O)OC4)O[C@@]2(C)CC[C@H]1C(C)(C)O.
What is the InChIKey of methyl 3-[(5aS,8R,9S,9aR)-8-(2-hydroxypropan-2-yl)-11-methoxy-4,5a,9-trimethyl-1-oxo-3,6,7,8,9a,10-hexahydro-[2]benzofuro[5,6-b]chromen-9-yl]propanoate?
The InChIKey is JKFLFNMNDLLEOU-PERMLSPLSA-N. The full InChI is InChI=1S/C26H36O7/c1-14-16-13-32-23(28)20(16)22(31-7)15-12-18-25(4,10-9-19(27)30-6)17(24(2,3)29)8-11-26(18,5)33-21(14)15/h17-18,29H,8-13H2,1-7H3/t17-,18+,25-,26-/m0/s1.
What are the key properties of methyl 3-[(5aS,8R,9S,9aR)-8-(2-hydroxypropan-2-yl)-11-methoxy-4,5a,9-trimethyl-1-oxo-3,6,7,8,9a,10-hexahydro-[2]benzofuro[5,6-b]chromen-9-yl]propanoate?
methyl 3-[(5aS,8R,9S,9aR)-8-(2-hydroxypropan-2-yl)-11-methoxy-4,5a,9-trimethyl-1-oxo-3,6,7,8,9a,10-hexahydro-[2]benzofuro[5,6-b]chromen-9-yl]propanoate has a molecular weight of 460.57 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5aS,8R,9S,9aR)-8-(2-hydroxypropan-2-yl)-11-methoxy-4,5a,9-trimethyl-1-oxo-3,6,7,8,9a,10-hexahydro-[2]benzofuro[5,6-b]chromen-9-yl]propanoate is sourced from PubChem (CID 56839853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).