2-[[(1R,2R,3aS,9aS)-4,4-dideuterio-1-[(3S)-6,6,7,7,8,8,8-heptadeuterio-3-hydroxyoctyl]-2-hydroxy-1,2,3,3a,9,9a-hexahydrocyclopenta[g]naphthalen-5-yl]oxy]acetic acid

C23H34O5 — CID 44594998

IUPAC2-[[(1R,2R,3aS,9aS)-4,4-dideuterio-1-[(3S)-6,6,7,7,8,8,8-heptadeuterio-3-hydroxyoctyl]-2-hydroxy-1,2,3,3a,9,9a-hexahydrocyclopenta[g]naphthalen-5-yl]oxy]acetic acid
SMILES[2H]C1([2H])c2c(cccc2OCC(=O)O)C[C@@H]2[C@@H](CC[C@@H](O)CCC([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])[C@H](O)C[C@@H]21
InChIInChI=1S/C23H34O5/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27)/t16-,17-,18+,19-,21+/m0/s1/i1D3,2D2,3D2,12D2
InChIKeyPAJMKGZZBBTTOY-LMGCOJJZSA-N
MW399.57 g/mol
LogP3.58
Rot. Bonds11

About 2-[[(1R,2R,3aS,9aS)-4,4-dideuterio-1-[(3S)-6,6,7,7,8,8,8-heptadeuterio-3-hydroxyoctyl]-2-hydroxy-1,2,3,3a,9,9a-hexahydrocyclopenta[g]naphthalen-5-yl]oxy]acetic acid

2-[[(1R,2R,3aS,9aS)-4,4-dideuterio-1-[(3S)-6,6,7,7,8,8,8-heptadeuterio-3-hydroxyoctyl]-2-hydroxy-1,2,3,3a,9,9a-hexahydrocyclopenta[g]naphthalen-5-yl]oxy]acetic acid (PubChem CID 44594998) has the molecular formula C23H34O5 and a molecular weight of 399.57 g/mol. Its IUPAC name is 2-[[(1R,2R,3aS,9aS)-4,4-dideuterio-1-[(3S)-6,6,7,7,8,8,8-heptadeuterio-3-hydroxyoctyl]-2-hydroxy-1,2,3,3a,9,9a-hexahydrocyclopenta[g]naphthalen-5-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[(1R,2R,3aS,9aS)-4,4-dideuterio-1-[(3S)-6,6,7,7,8,8,8-heptadeuterio-3-hydroxyoctyl]-2-hydroxy-1,2,3,3a,9,9a-hexahydrocyclopenta[g]naphthalen-5-yl]oxy]acetic acid
PubChem CID44594998
Molecular FormulaC23H34O5
Molecular Weight399.57 g/mol
Exact Mass399.30
IUPAC Name2-[[(1R,2R,3aS,9aS)-4,4-dideuterio-1-[(3S)-6,6,7,7,8,8,8-heptadeuterio-3-hydroxyoctyl]-2-hydroxy-1,2,3,3a,9,9a-hexahydrocyclopenta[g]naphthalen-5-yl]oxy]acetic acid
SMILES[2H]C1([2H])c2c(cccc2OCC(=O)O)C[C@@H]2[C@@H](CC[C@@H](O)CCC([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])[C@H](O)C[C@@H]21
InChIInChI=1S/C23H34O5/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27)/t16-,17-,18+,19-,21+/m0/s1/i1D3,2D2,3D2,12D2
InChIKeyPAJMKGZZBBTTOY-LMGCOJJZSA-N
XLogP3.58
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.57
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[(1R,2R,3aS,9aS)-4,4-dideuterio-1-[(3S)-6,6,7,7,8,8,8-heptadeuterio-3-hydroxyoctyl]-2-hydroxy-1,2,3,3a,9,9a-hexahydrocyclopenta[g]naphthalen-5-yl]oxy]acetic acid with MolForge

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Related Compounds

2-[[(1S,2S,3aR,9aR)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 156614132
2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-8,8,8-trideuterio-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-2,2-dideuterioacetic acid
CID 44594429
2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-1,1,8,8,8-pentadeuterio-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 44595142
2-[[(2R,9aS)-2-hydroxy-1-[(3R)-3-hydroxybutyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 163564422
2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-amino-2-methylbutan-1-ol
CID 144715512
2-[[(2R,3aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;4-hydroxypentan-2-one;4-oxopentan-2-yl 2-[[(2R,3aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
CID 158613747
2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;4-hydroxypentan-2-one;4-oxopentan-2-yl 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
CID 158613748
2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;tert-butyl 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
CID 157252276
2-[[2-acetyloxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 78057440
2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[3-[(2R)-2-hydroxypropanoyl]oxypropyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 138487180
2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxydodecyl]-2-pentanoyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 155634708
2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-nonan-5-ylacetamide
CID 118098337

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2R,3aS,9aS)-4,4-dideuterio-1-[(3S)-6,6,7,7,8,8,8-heptadeuterio-3-hydroxyoctyl]-2-hydroxy-1,2,3,3a,9,9a-hexahydrocyclopenta[g]naphthalen-5-yl]oxy]acetic acid?
The IUPAC name of 2-[[(1R,2R,3aS,9aS)-4,4-dideuterio-1-[(3S)-6,6,7,7,8,8,8-heptadeuterio-3-hydroxyoctyl]-2-hydroxy-1,2,3,3a,9,9a-hexahydrocyclopenta[g]naphthalen-5-yl]oxy]acetic acid (CID 44594998) is 2-[[(1R,2R,3aS,9aS)-4,4-dideuterio-1-[(3S)-6,6,7,7,8,8,8-heptadeuterio-3-hydroxyoctyl]-2-hydroxy-1,2,3,3a,9,9a-hexahydrocyclopenta[g]naphthalen-5-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[(1R,2R,3aS,9aS)-4,4-dideuterio-1-[(3S)-6,6,7,7,8,8,8-heptadeuterio-3-hydroxyoctyl]-2-hydroxy-1,2,3,3a,9,9a-hexahydrocyclopenta[g]naphthalen-5-yl]oxy]acetic acid?
The canonical SMILES for 2-[[(1R,2R,3aS,9aS)-4,4-dideuterio-1-[(3S)-6,6,7,7,8,8,8-heptadeuterio-3-hydroxyoctyl]-2-hydroxy-1,2,3,3a,9,9a-hexahydrocyclopenta[g]naphthalen-5-yl]oxy]acetic acid is [2H]C1([2H])c2c(cccc2OCC(=O)O)C[C@@H]2[C@@H](CC[C@@H](O)CCC([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])[C@H](O)C[C@@H]21.
What is the InChIKey of 2-[[(1R,2R,3aS,9aS)-4,4-dideuterio-1-[(3S)-6,6,7,7,8,8,8-heptadeuterio-3-hydroxyoctyl]-2-hydroxy-1,2,3,3a,9,9a-hexahydrocyclopenta[g]naphthalen-5-yl]oxy]acetic acid?
The InChIKey is PAJMKGZZBBTTOY-LMGCOJJZSA-N. The full InChI is InChI=1S/C23H34O5/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27)/t16-,17-,18+,19-,21+/m0/s1/i1D3,2D2,3D2,12D2.
What are the key properties of 2-[[(1R,2R,3aS,9aS)-4,4-dideuterio-1-[(3S)-6,6,7,7,8,8,8-heptadeuterio-3-hydroxyoctyl]-2-hydroxy-1,2,3,3a,9,9a-hexahydrocyclopenta[g]naphthalen-5-yl]oxy]acetic acid?
2-[[(1R,2R,3aS,9aS)-4,4-dideuterio-1-[(3S)-6,6,7,7,8,8,8-heptadeuterio-3-hydroxyoctyl]-2-hydroxy-1,2,3,3a,9,9a-hexahydrocyclopenta[g]naphthalen-5-yl]oxy]acetic acid has a molecular weight of 399.57 g/mol, XLogP of 3.58, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2R,3aS,9aS)-4,4-dideuterio-1-[(3S)-6,6,7,7,8,8,8-heptadeuterio-3-hydroxyoctyl]-2-hydroxy-1,2,3,3a,9,9a-hexahydrocyclopenta[g]naphthalen-5-yl]oxy]acetic acid is sourced from PubChem (CID 44594998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).