2-[[(1R,2R,3aS,9aS)-1-[(3R)-3-ethoxycarbonyloxy-4,6,6-trimethylheptyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid

C28H42O7 — CID 155473127

IUPAC2-[[(1R,2R,3aS,9aS)-1-[(3R)-3-ethoxycarbonyloxy-4,6,6-trimethylheptyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
SMILESCCOC(=O)O[C@H](CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O)C(C)CC(C)(C)C
InChIInChI=1S/C28H42O7/c1-6-33-27(32)35-24(17(2)15-28(3,4)5)11-10-20-21-12-18-8-7-9-25(34-16-26(30)31)22(18)13-19(21)14-23(20)29/h7-9,17,19-21,23-24,29H,6,10-16H2,1-5H3,(H,30,31)/t17?,19-,20+,21-,23+,24+/m0/s1
InChIKeyGGNQMWDJTIKRCL-MHGSKOJPSA-N
MW490.64 g/mol
LogP5.26
Rot. Bonds10

About 2-[[(1R,2R,3aS,9aS)-1-[(3R)-3-ethoxycarbonyloxy-4,6,6-trimethylheptyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid

2-[[(1R,2R,3aS,9aS)-1-[(3R)-3-ethoxycarbonyloxy-4,6,6-trimethylheptyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid (PubChem CID 155473127) has the molecular formula C28H42O7 and a molecular weight of 490.64 g/mol. Its IUPAC name is 2-[[(1R,2R,3aS,9aS)-1-[(3R)-3-ethoxycarbonyloxy-4,6,6-trimethylheptyl]-2-hydroxy-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-[(3R)-3-ethoxycarbonyloxy-4,6,6-trimethylheptyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
PubChem CID155473127
Molecular FormulaC28H42O7
Molecular Weight490.64 g/mol
Exact Mass490.29
IUPAC Name2-[[(1R,2R,3aS,9aS)-1-[(3R)-3-ethoxycarbonyloxy-4,6,6-trimethylheptyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
SMILESCCOC(=O)O[C@H](CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O)C(C)CC(C)(C)C
InChIInChI=1S/C28H42O7/c1-6-33-27(32)35-24(17(2)15-28(3,4)5)11-10-20-21-12-18-8-7-9-25(34-16-26(30)31)22(18)13-19(21)14-23(20)29/h7-9,17,19-21,23-24,29H,6,10-16H2,1-5H3,(H,30,31)/t17?,19-,20+,21-,23+,24+/m0/s1
InChIKeyGGNQMWDJTIKRCL-MHGSKOJPSA-N
XLogP5.26
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.64
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[(1R,2R,3aS,9aS)-1-[(3R)-3-ethoxycarbonyloxy-4,6,6-trimethylheptyl]-2-hydroxy-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-[(3R)-3-ethoxycarbonyloxy-4,6,6-trimethylheptyl]-2-hydroxy-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-[(3R)-3-ethoxycarbonyloxy-4,6,6-trimethylheptyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid (CID 155473127) is 2-[[(1R,2R,3aS,9aS)-1-[(3R)-3-ethoxycarbonyloxy-4,6,6-trimethylheptyl]-2-hydroxy-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-[(3R)-3-ethoxycarbonyloxy-4,6,6-trimethylheptyl]-2-hydroxy-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-[(3R)-3-ethoxycarbonyloxy-4,6,6-trimethylheptyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid is CCOC(=O)O[C@H](CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O)C(C)CC(C)(C)C.
What is the InChIKey of 2-[[(1R,2R,3aS,9aS)-1-[(3R)-3-ethoxycarbonyloxy-4,6,6-trimethylheptyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid?
The InChIKey is GGNQMWDJTIKRCL-MHGSKOJPSA-N. The full InChI is InChI=1S/C28H42O7/c1-6-33-27(32)35-24(17(2)15-28(3,4)5)11-10-20-21-12-18-8-7-9-25(34-16-26(30)31)22(18)13-19(21)14-23(20)29/h7-9,17,19-21,23-24,29H,6,10-16H2,1-5H3,(H,30,31)/t17?,19-,20+,21-,23+,24+/m0/s1.
What are the key properties of 2-[[(1R,2R,3aS,9aS)-1-[(3R)-3-ethoxycarbonyloxy-4,6,6-trimethylheptyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid?
2-[[(1R,2R,3aS,9aS)-1-[(3R)-3-ethoxycarbonyloxy-4,6,6-trimethylheptyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid has a molecular weight of 490.64 g/mol, XLogP of 5.26, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2R,3aS,9aS)-1-[(3R)-3-ethoxycarbonyloxy-4,6,6-trimethylheptyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid is sourced from PubChem (CID 155473127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).