3-[(5aS,7R,8R,9S,9aS)-7-acetyloxy-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]propanoic acid

C27H36O9 — CID 93326702

IUPAC3-[(5aS,7R,8R,9S,9aS)-7-acetyloxy-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]propanoic acid
SMILESCOc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)C[C@@H](OC(C)=O)[C@H](C(C)(C)O)[C@@](C)(CCC(=O)O)[C@@H]1C2
InChIInChI=1S/C27H36O9/c1-13-16-12-34-24(31)20(16)22(33-7)15-10-18-26(5,9-8-19(29)30)23(25(3,4)32)17(35-14(2)28)11-27(18,6)36-21(13)15/h17-18,23,32H,8-12H2,1-7H3,(H,29,30)/t17-,18+,23-,26+,27+/m1/s1
InChIKeyOTNPSFPQOHKMJF-HRFNUAEBSA-N
MW504.58 g/mol
LogP3.58
Rot. Bonds6

About 3-[(5aS,7R,8R,9S,9aS)-7-acetyloxy-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]propanoic acid

3-[(5aS,7R,8R,9S,9aS)-7-acetyloxy-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]propanoic acid (PubChem CID 93326702) has the molecular formula C27H36O9 and a molecular weight of 504.58 g/mol. Its IUPAC name is 3-[(5aS,7R,8R,9S,9aS)-7-acetyloxy-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]propanoic acid.

Molecular Properties

Compound Name3-[(5aS,7R,8R,9S,9aS)-7-acetyloxy-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]propanoic acid
PubChem CID93326702
Molecular FormulaC27H36O9
Molecular Weight504.58 g/mol
Exact Mass504.24
IUPAC Name3-[(5aS,7R,8R,9S,9aS)-7-acetyloxy-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]propanoic acid
SMILESCOc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)C[C@@H](OC(C)=O)[C@H](C(C)(C)O)[C@@](C)(CCC(=O)O)[C@@H]1C2
InChIInChI=1S/C27H36O9/c1-13-16-12-34-24(31)20(16)22(33-7)15-10-18-26(5,9-8-19(29)30)23(25(3,4)32)17(35-14(2)28)11-27(18,6)36-21(13)15/h17-18,23,32H,8-12H2,1-7H3,(H,29,30)/t17-,18+,23-,26+,27+/m1/s1
InChIKeyOTNPSFPQOHKMJF-HRFNUAEBSA-N
XLogP3.58
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.58
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[(5aS,7R,8R,9S,9aS)-7-acetyloxy-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]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(5aS,7R,8R,9S,9aS)-7-acetyloxy-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]propanoic acid?
The IUPAC name of 3-[(5aS,7R,8R,9S,9aS)-7-acetyloxy-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]propanoic acid (CID 93326702) is 3-[(5aS,7R,8R,9S,9aS)-7-acetyloxy-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]propanoic acid.
What is the SMILES notation for 3-[(5aS,7R,8R,9S,9aS)-7-acetyloxy-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]propanoic acid?
The canonical SMILES for 3-[(5aS,7R,8R,9S,9aS)-7-acetyloxy-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]propanoic acid is COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)C[C@@H](OC(C)=O)[C@H](C(C)(C)O)[C@@](C)(CCC(=O)O)[C@@H]1C2.
What is the InChIKey of 3-[(5aS,7R,8R,9S,9aS)-7-acetyloxy-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]propanoic acid?
The InChIKey is OTNPSFPQOHKMJF-HRFNUAEBSA-N. The full InChI is InChI=1S/C27H36O9/c1-13-16-12-34-24(31)20(16)22(33-7)15-10-18-26(5,9-8-19(29)30)23(25(3,4)32)17(35-14(2)28)11-27(18,6)36-21(13)15/h17-18,23,32H,8-12H2,1-7H3,(H,29,30)/t17-,18+,23-,26+,27+/m1/s1.
What are the key properties of 3-[(5aS,7R,8R,9S,9aS)-7-acetyloxy-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]propanoic acid?
3-[(5aS,7R,8R,9S,9aS)-7-acetyloxy-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]propanoic acid has a molecular weight of 504.58 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5aS,7R,8R,9S,9aS)-7-acetyloxy-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]propanoic acid is sourced from PubChem (CID 93326702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).