2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-2-[2-(2-methoxyethoxy)acetyl]oxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid

C28H42O8 — CID 135139737

IUPAC2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-2-[2-(2-methoxyethoxy)acetyl]oxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
SMILESCCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1OC(=O)COCCOC
InChIInChI=1S/C28H42O8/c1-3-4-5-8-21(29)10-11-22-23-14-19-7-6-9-25(35-17-27(30)31)24(19)15-20(23)16-26(22)36-28(32)18-34-13-12-33-2/h6-7,9,20-23,26,29H,3-5,8,10-18H2,1-2H3,(H,30,31)/t20-,21-,22+,23-,26+/m0/s1
InChIKeyLMPVJRKBVQXIKB-FMLGWJCWSA-N
MW506.64 g/mol
LogP3.80
Rot. Bonds16

About 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-2-[2-(2-methoxyethoxy)acetyl]oxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid

2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-2-[2-(2-methoxyethoxy)acetyl]oxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid (PubChem CID 135139737) has the molecular formula C28H42O8 and a molecular weight of 506.64 g/mol. Its IUPAC name is 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-2-[2-(2-methoxyethoxy)acetyl]oxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-2-[2-(2-methoxyethoxy)acetyl]oxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
PubChem CID135139737
Molecular FormulaC28H42O8
Molecular Weight506.64 g/mol
Exact Mass506.29
IUPAC Name2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-2-[2-(2-methoxyethoxy)acetyl]oxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
SMILESCCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1OC(=O)COCCOC
InChIInChI=1S/C28H42O8/c1-3-4-5-8-21(29)10-11-22-23-14-19-7-6-9-25(35-17-27(30)31)24(19)15-20(23)16-26(22)36-28(32)18-34-13-12-33-2/h6-7,9,20-23,26,29H,3-5,8,10-18H2,1-2H3,(H,30,31)/t20-,21-,22+,23-,26+/m0/s1
InChIKeyLMPVJRKBVQXIKB-FMLGWJCWSA-N
XLogP3.80
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.64
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-2-[2-(2-methoxyethoxy)acetyl]oxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-2-[2-(2-methoxyethoxy)acetyl]oxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid?
The IUPAC name of 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-2-[2-(2-methoxyethoxy)acetyl]oxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid (CID 135139737) is 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-2-[2-(2-methoxyethoxy)acetyl]oxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-2-[2-(2-methoxyethoxy)acetyl]oxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid?
The canonical SMILES for 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-2-[2-(2-methoxyethoxy)acetyl]oxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid is CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1OC(=O)COCCOC.
What is the InChIKey of 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-2-[2-(2-methoxyethoxy)acetyl]oxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid?
The InChIKey is LMPVJRKBVQXIKB-FMLGWJCWSA-N. The full InChI is InChI=1S/C28H42O8/c1-3-4-5-8-21(29)10-11-22-23-14-19-7-6-9-25(35-17-27(30)31)24(19)15-20(23)16-26(22)36-28(32)18-34-13-12-33-2/h6-7,9,20-23,26,29H,3-5,8,10-18H2,1-2H3,(H,30,31)/t20-,21-,22+,23-,26+/m0/s1.
What are the key properties of 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-2-[2-(2-methoxyethoxy)acetyl]oxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid?
2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-2-[2-(2-methoxyethoxy)acetyl]oxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid has a molecular weight of 506.64 g/mol, XLogP of 3.80, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-2-[2-(2-methoxyethoxy)acetyl]oxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid is sourced from PubChem (CID 135139737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).