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

C29H44O7 — CID 146229399

IUPAC2-[[(1R,2R,3aS,9aS)-1-[(3R)-3-ethoxycarbonyloxy-4,4,6,6-tetramethylheptyl]-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)(C)CC(C)(C)C
InChIInChI=1S/C29H44O7/c1-7-34-27(33)36-25(29(5,6)17-28(2,3)4)12-11-20-21-13-18-9-8-10-24(35-16-26(31)32)22(18)14-19(21)15-23(20)30/h8-10,19-21,23,25,30H,7,11-17H2,1-6H3,(H,31,32)/t19-,20+,21-,23+,25+/m0/s1
InChIKeyMTQXEDFZGRDZBJ-XPOMENQGSA-N
MW504.66 g/mol
LogP5.65
Rot. Bonds10

About 2-[[(1R,2R,3aS,9aS)-1-[(3R)-3-ethoxycarbonyloxy-4,4,6,6-tetramethylheptyl]-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-4,4,6,6-tetramethylheptyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid (PubChem CID 146229399) has the molecular formula C29H44O7 and a molecular weight of 504.66 g/mol. Its IUPAC name is 2-[[(1R,2R,3aS,9aS)-1-[(3R)-3-ethoxycarbonyloxy-4,4,6,6-tetramethylheptyl]-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-4,4,6,6-tetramethylheptyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
PubChem CID146229399
Molecular FormulaC29H44O7
Molecular Weight504.66 g/mol
Exact Mass504.31
IUPAC Name2-[[(1R,2R,3aS,9aS)-1-[(3R)-3-ethoxycarbonyloxy-4,4,6,6-tetramethylheptyl]-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)(C)CC(C)(C)C
InChIInChI=1S/C29H44O7/c1-7-34-27(33)36-25(29(5,6)17-28(2,3)4)12-11-20-21-13-18-9-8-10-24(35-16-26(31)32)22(18)14-19(21)15-23(20)30/h8-10,19-21,23,25,30H,7,11-17H2,1-6H3,(H,31,32)/t19-,20+,21-,23+,25+/m0/s1
InChIKeyMTQXEDFZGRDZBJ-XPOMENQGSA-N
XLogP5.65
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.66
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[(1R,2R,3aS,9aS)-1-[(3R)-3-ethoxycarbonyloxy-4,4,6,6-tetramethylheptyl]-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-4,4,6,6-tetramethylheptyl]-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-4,4,6,6-tetramethylheptyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid (CID 146229399) is 2-[[(1R,2R,3aS,9aS)-1-[(3R)-3-ethoxycarbonyloxy-4,4,6,6-tetramethylheptyl]-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-4,4,6,6-tetramethylheptyl]-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-4,4,6,6-tetramethylheptyl]-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)(C)CC(C)(C)C.
What is the InChIKey of 2-[[(1R,2R,3aS,9aS)-1-[(3R)-3-ethoxycarbonyloxy-4,4,6,6-tetramethylheptyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid?
The InChIKey is MTQXEDFZGRDZBJ-XPOMENQGSA-N. The full InChI is InChI=1S/C29H44O7/c1-7-34-27(33)36-25(29(5,6)17-28(2,3)4)12-11-20-21-13-18-9-8-10-24(35-16-26(31)32)22(18)14-19(21)15-23(20)30/h8-10,19-21,23,25,30H,7,11-17H2,1-6H3,(H,31,32)/t19-,20+,21-,23+,25+/m0/s1.
What are the key properties of 2-[[(1R,2R,3aS,9aS)-1-[(3R)-3-ethoxycarbonyloxy-4,4,6,6-tetramethylheptyl]-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-4,4,6,6-tetramethylheptyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid has a molecular weight of 504.66 g/mol, XLogP of 5.65, 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-4,4,6,6-tetramethylheptyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid is sourced from PubChem (CID 146229399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).