2-[[(1R,3aR,9aR)-1-[(3R)-3-(cyclohexanecarbonyloxy)-4,6-dimethylheptyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid

C31H46O5 — CID 166717026

IUPAC2-[[(1R,3aR,9aR)-1-[(3R)-3-(cyclohexanecarbonyloxy)-4,6-dimethylheptyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
SMILESCC(C)CC(C)[C@@H](CC[C@H]1CC[C@@H]2Cc3c(cccc3OCC(=O)O)C[C@H]12)OC(=O)C1CCCCC1
InChIInChI=1S/C31H46O5/c1-20(2)16-21(3)28(36-31(34)23-8-5-4-6-9-23)15-14-22-12-13-25-18-27-24(17-26(22)25)10-7-11-29(27)35-19-30(32)33/h7,10-11,20-23,25-26,28H,4-6,8-9,12-19H2,1-3H3,(H,32,33)/t21?,22-,25-,26-,28-/m1/s1
InChIKeyGVEYBGSTDRBGRQ-PFNIOKPUSA-N
MW498.70 g/mol
LogP6.85
Rot. Bonds11

About 2-[[(1R,3aR,9aR)-1-[(3R)-3-(cyclohexanecarbonyloxy)-4,6-dimethylheptyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid

2-[[(1R,3aR,9aR)-1-[(3R)-3-(cyclohexanecarbonyloxy)-4,6-dimethylheptyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid (PubChem CID 166717026) has the molecular formula C31H46O5 and a molecular weight of 498.70 g/mol. Its IUPAC name is 2-[[(1R,3aR,9aR)-1-[(3R)-3-(cyclohexanecarbonyloxy)-4,6-dimethylheptyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[(1R,3aR,9aR)-1-[(3R)-3-(cyclohexanecarbonyloxy)-4,6-dimethylheptyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
PubChem CID166717026
Molecular FormulaC31H46O5
Molecular Weight498.70 g/mol
Exact Mass498.33
IUPAC Name2-[[(1R,3aR,9aR)-1-[(3R)-3-(cyclohexanecarbonyloxy)-4,6-dimethylheptyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
SMILESCC(C)CC(C)[C@@H](CC[C@H]1CC[C@@H]2Cc3c(cccc3OCC(=O)O)C[C@H]12)OC(=O)C1CCCCC1
InChIInChI=1S/C31H46O5/c1-20(2)16-21(3)28(36-31(34)23-8-5-4-6-9-23)15-14-22-12-13-25-18-27-24(17-26(22)25)10-7-11-29(27)35-19-30(32)33/h7,10-11,20-23,25-26,28H,4-6,8-9,12-19H2,1-3H3,(H,32,33)/t21?,22-,25-,26-,28-/m1/s1
InChIKeyGVEYBGSTDRBGRQ-PFNIOKPUSA-N
XLogP6.85
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.70
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[(1R,3aR,9aR)-1-[(3R)-3-(cyclohexanecarbonyloxy)-4,6-dimethylheptyl]-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,3aR,9aR)-1-[(3R)-3-(cyclohexanecarbonyloxy)-4,6-dimethylheptyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid?
The IUPAC name of 2-[[(1R,3aR,9aR)-1-[(3R)-3-(cyclohexanecarbonyloxy)-4,6-dimethylheptyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid (CID 166717026) is 2-[[(1R,3aR,9aR)-1-[(3R)-3-(cyclohexanecarbonyloxy)-4,6-dimethylheptyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[(1R,3aR,9aR)-1-[(3R)-3-(cyclohexanecarbonyloxy)-4,6-dimethylheptyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid?
The canonical SMILES for 2-[[(1R,3aR,9aR)-1-[(3R)-3-(cyclohexanecarbonyloxy)-4,6-dimethylheptyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid is CC(C)CC(C)[C@@H](CC[C@H]1CC[C@@H]2Cc3c(cccc3OCC(=O)O)C[C@H]12)OC(=O)C1CCCCC1.
What is the InChIKey of 2-[[(1R,3aR,9aR)-1-[(3R)-3-(cyclohexanecarbonyloxy)-4,6-dimethylheptyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid?
The InChIKey is GVEYBGSTDRBGRQ-PFNIOKPUSA-N. The full InChI is InChI=1S/C31H46O5/c1-20(2)16-21(3)28(36-31(34)23-8-5-4-6-9-23)15-14-22-12-13-25-18-27-24(17-26(22)25)10-7-11-29(27)35-19-30(32)33/h7,10-11,20-23,25-26,28H,4-6,8-9,12-19H2,1-3H3,(H,32,33)/t21?,22-,25-,26-,28-/m1/s1.
What are the key properties of 2-[[(1R,3aR,9aR)-1-[(3R)-3-(cyclohexanecarbonyloxy)-4,6-dimethylheptyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid?
2-[[(1R,3aR,9aR)-1-[(3R)-3-(cyclohexanecarbonyloxy)-4,6-dimethylheptyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid has a molecular weight of 498.70 g/mol, XLogP of 6.85, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,3aR,9aR)-1-[(3R)-3-(cyclohexanecarbonyloxy)-4,6-dimethylheptyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid is sourced from PubChem (CID 166717026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).