3-[(5R,5aR,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]pentanoic acid

C27H30O9 — CID 118935519

IUPAC3-[(5R,5aR,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]pentanoic acid
SMILESCCC(CC(=O)O)[C@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@@H]2C(=O)OC[C@@H]21)OCO3
InChIInChI=1S/C27H30O9/c1-5-13(8-22(28)29)23-15-9-18-19(36-12-35-18)10-16(15)24(25-17(23)11-34-27(25)30)14-6-20(31-2)26(33-4)21(7-14)32-3/h6-7,9-10,13,17,23-25H,5,8,11-12H2,1-4H3,(H,28,29)/t13?,17-,23+,24-,25-/m1/s1
InChIKeyTVFPMSLVZSBOJO-AQGVLPCSSA-N
MW498.53 g/mol
LogP3.96
Rot. Bonds8

About 3-[(5R,5aR,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]pentanoic acid

3-[(5R,5aR,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]pentanoic acid (PubChem CID 118935519) has the molecular formula C27H30O9 and a molecular weight of 498.53 g/mol. Its IUPAC name is 3-[(5R,5aR,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]pentanoic acid.

Molecular Properties

Compound Name3-[(5R,5aR,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]pentanoic acid
PubChem CID118935519
Molecular FormulaC27H30O9
Molecular Weight498.53 g/mol
Exact Mass498.19
IUPAC Name3-[(5R,5aR,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]pentanoic acid
SMILESCCC(CC(=O)O)[C@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@@H]2C(=O)OC[C@@H]21)OCO3
InChIInChI=1S/C27H30O9/c1-5-13(8-22(28)29)23-15-9-18-19(36-12-35-18)10-16(15)24(25-17(23)11-34-27(25)30)14-6-20(31-2)26(33-4)21(7-14)32-3/h6-7,9-10,13,17,23-25H,5,8,11-12H2,1-4H3,(H,28,29)/t13?,17-,23+,24-,25-/m1/s1
InChIKeyTVFPMSLVZSBOJO-AQGVLPCSSA-N
XLogP3.96
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(5R,5aR,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]pentanoic acid?
The IUPAC name of 3-[(5R,5aR,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]pentanoic acid (CID 118935519) is 3-[(5R,5aR,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]pentanoic acid.
What is the SMILES notation for 3-[(5R,5aR,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]pentanoic acid?
The canonical SMILES for 3-[(5R,5aR,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]pentanoic acid is CCC(CC(=O)O)[C@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@@H]2C(=O)OC[C@@H]21)OCO3.
What is the InChIKey of 3-[(5R,5aR,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]pentanoic acid?
The InChIKey is TVFPMSLVZSBOJO-AQGVLPCSSA-N. The full InChI is InChI=1S/C27H30O9/c1-5-13(8-22(28)29)23-15-9-18-19(36-12-35-18)10-16(15)24(25-17(23)11-34-27(25)30)14-6-20(31-2)26(33-4)21(7-14)32-3/h6-7,9-10,13,17,23-25H,5,8,11-12H2,1-4H3,(H,28,29)/t13?,17-,23+,24-,25-/m1/s1.
What are the key properties of 3-[(5R,5aR,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]pentanoic acid?
3-[(5R,5aR,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]pentanoic acid has a molecular weight of 498.53 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5R,5aR,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]pentanoic acid is sourced from PubChem (CID 118935519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).