2-[(1R,3S,3aS,5aR,6R,8aS,8bS)-3-(carboxymethyl)-3,5a-dimethyl-6-[(2R)-6-methylheptan-2-yl]-3a,4,5,6,7,8,8a,8b-octahydro-1H-cyclopenta[g][2]benzofuran-1-yl]acetic acid

C25H42O5 — CID 10526256

IUPAC2-[(1R,3S,3aS,5aR,6R,8aS,8bS)-3-(carboxymethyl)-3,5a-dimethyl-6-[(2R)-6-methylheptan-2-yl]-3a,4,5,6,7,8,8a,8b-octahydro-1H-cyclopenta[g][2]benzofuran-1-yl]acetic acid
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](CC(=O)O)O[C@@](C)(CC(=O)O)[C@H]3CC[C@]12C
InChIInChI=1S/C25H42O5/c1-15(2)7-6-8-16(3)17-9-10-18-23-19(11-12-24(17,18)4)25(5,14-22(28)29)30-20(23)13-21(26)27/h15-20,23H,6-14H2,1-5H3,(H,26,27)(H,28,29)/t16-,17-,18+,19+,20-,23+,24-,25+/m1/s1
InChIKeyJLMBXRDFLLNJAY-RGFDMRRNSA-N
MW422.61 g/mol
LogP5.61
Rot. Bonds9

About 2-[(1R,3S,3aS,5aR,6R,8aS,8bS)-3-(carboxymethyl)-3,5a-dimethyl-6-[(2R)-6-methylheptan-2-yl]-3a,4,5,6,7,8,8a,8b-octahydro-1H-cyclopenta[g][2]benzofuran-1-yl]acetic acid

2-[(1R,3S,3aS,5aR,6R,8aS,8bS)-3-(carboxymethyl)-3,5a-dimethyl-6-[(2R)-6-methylheptan-2-yl]-3a,4,5,6,7,8,8a,8b-octahydro-1H-cyclopenta[g][2]benzofuran-1-yl]acetic acid (PubChem CID 10526256) has the molecular formula C25H42O5 and a molecular weight of 422.61 g/mol. Its IUPAC name is 2-[(1R,3S,3aS,5aR,6R,8aS,8bS)-3-(carboxymethyl)-3,5a-dimethyl-6-[(2R)-6-methylheptan-2-yl]-3a,4,5,6,7,8,8a,8b-octahydro-1H-cyclopenta[g][2]benzofuran-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,3S,3aS,5aR,6R,8aS,8bS)-3-(carboxymethyl)-3,5a-dimethyl-6-[(2R)-6-methylheptan-2-yl]-3a,4,5,6,7,8,8a,8b-octahydro-1H-cyclopenta[g][2]benzofuran-1-yl]acetic acid
PubChem CID10526256
Molecular FormulaC25H42O5
Molecular Weight422.61 g/mol
Exact Mass422.30
IUPAC Name2-[(1R,3S,3aS,5aR,6R,8aS,8bS)-3-(carboxymethyl)-3,5a-dimethyl-6-[(2R)-6-methylheptan-2-yl]-3a,4,5,6,7,8,8a,8b-octahydro-1H-cyclopenta[g][2]benzofuran-1-yl]acetic acid
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](CC(=O)O)O[C@@](C)(CC(=O)O)[C@H]3CC[C@]12C
InChIInChI=1S/C25H42O5/c1-15(2)7-6-8-16(3)17-9-10-18-23-19(11-12-24(17,18)4)25(5,14-22(28)29)30-20(23)13-21(26)27/h15-20,23H,6-14H2,1-5H3,(H,26,27)(H,28,29)/t16-,17-,18+,19+,20-,23+,24-,25+/m1/s1
InChIKeyJLMBXRDFLLNJAY-RGFDMRRNSA-N
XLogP5.61
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.61
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(1R,3S,3aS,5aR,6R,8aS,8bS)-3-(carboxymethyl)-3,5a-dimethyl-6-[(2R)-6-methylheptan-2-yl]-3a,4,5,6,7,8,8a,8b-octahydro-1H-cyclopenta[g][2]benzofuran-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S,3aS,5aR,6R,8aS,8bS)-3-(carboxymethyl)-3,5a-dimethyl-6-[(2R)-6-methylheptan-2-yl]-3a,4,5,6,7,8,8a,8b-octahydro-1H-cyclopenta[g][2]benzofuran-1-yl]acetic acid?
The IUPAC name of 2-[(1R,3S,3aS,5aR,6R,8aS,8bS)-3-(carboxymethyl)-3,5a-dimethyl-6-[(2R)-6-methylheptan-2-yl]-3a,4,5,6,7,8,8a,8b-octahydro-1H-cyclopenta[g][2]benzofuran-1-yl]acetic acid (CID 10526256) is 2-[(1R,3S,3aS,5aR,6R,8aS,8bS)-3-(carboxymethyl)-3,5a-dimethyl-6-[(2R)-6-methylheptan-2-yl]-3a,4,5,6,7,8,8a,8b-octahydro-1H-cyclopenta[g][2]benzofuran-1-yl]acetic acid.
What is the SMILES notation for 2-[(1R,3S,3aS,5aR,6R,8aS,8bS)-3-(carboxymethyl)-3,5a-dimethyl-6-[(2R)-6-methylheptan-2-yl]-3a,4,5,6,7,8,8a,8b-octahydro-1H-cyclopenta[g][2]benzofuran-1-yl]acetic acid?
The canonical SMILES for 2-[(1R,3S,3aS,5aR,6R,8aS,8bS)-3-(carboxymethyl)-3,5a-dimethyl-6-[(2R)-6-methylheptan-2-yl]-3a,4,5,6,7,8,8a,8b-octahydro-1H-cyclopenta[g][2]benzofuran-1-yl]acetic acid is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](CC(=O)O)O[C@@](C)(CC(=O)O)[C@H]3CC[C@]12C.
What is the InChIKey of 2-[(1R,3S,3aS,5aR,6R,8aS,8bS)-3-(carboxymethyl)-3,5a-dimethyl-6-[(2R)-6-methylheptan-2-yl]-3a,4,5,6,7,8,8a,8b-octahydro-1H-cyclopenta[g][2]benzofuran-1-yl]acetic acid?
The InChIKey is JLMBXRDFLLNJAY-RGFDMRRNSA-N. The full InChI is InChI=1S/C25H42O5/c1-15(2)7-6-8-16(3)17-9-10-18-23-19(11-12-24(17,18)4)25(5,14-22(28)29)30-20(23)13-21(26)27/h15-20,23H,6-14H2,1-5H3,(H,26,27)(H,28,29)/t16-,17-,18+,19+,20-,23+,24-,25+/m1/s1.
What are the key properties of 2-[(1R,3S,3aS,5aR,6R,8aS,8bS)-3-(carboxymethyl)-3,5a-dimethyl-6-[(2R)-6-methylheptan-2-yl]-3a,4,5,6,7,8,8a,8b-octahydro-1H-cyclopenta[g][2]benzofuran-1-yl]acetic acid?
2-[(1R,3S,3aS,5aR,6R,8aS,8bS)-3-(carboxymethyl)-3,5a-dimethyl-6-[(2R)-6-methylheptan-2-yl]-3a,4,5,6,7,8,8a,8b-octahydro-1H-cyclopenta[g][2]benzofuran-1-yl]acetic acid has a molecular weight of 422.61 g/mol, XLogP of 5.61, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S,3aS,5aR,6R,8aS,8bS)-3-(carboxymethyl)-3,5a-dimethyl-6-[(2R)-6-methylheptan-2-yl]-3a,4,5,6,7,8,8a,8b-octahydro-1H-cyclopenta[g][2]benzofuran-1-yl]acetic acid is sourced from PubChem (CID 10526256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).