2-[(3S,3aR,5aR,6R,7R,9aR,9bR)-6-(carboxymethyl)-6,9a,9b-trimethyl-4-oxo-3-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,3a,5,5a,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid

C30H48O6 — CID 44582914

IUPAC2-[(3S,3aR,5aR,6R,7R,9aR,9bR)-6-(carboxymethyl)-6,9a,9b-trimethyl-4-oxo-3-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,3a,5,5a,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid
SMILESCC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2C(=O)C[C@@H]2[C@@](C)(CC(=O)O)[C@H](C(C)(C)C(=O)O)CC[C@]23C)O1
InChIInChI=1S/C30H48O6/c1-25(2)12-9-13-30(8,36-25)18-10-14-29(7)23(18)19(31)16-21-27(5,17-22(32)33)20(11-15-28(21,29)6)26(3,4)24(34)35/h18,20-21,23H,9-17H2,1-8H3,(H,32,33)(H,34,35)/t18-,20-,21+,23-,27-,28+,29+,30+/m0/s1
InChIKeyXLLSOAXOSBVBSQ-UPVQYVLGSA-N
MW504.71 g/mol
LogP6.35
Rot. Bonds5

About 2-[(3S,3aR,5aR,6R,7R,9aR,9bR)-6-(carboxymethyl)-6,9a,9b-trimethyl-4-oxo-3-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,3a,5,5a,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid

2-[(3S,3aR,5aR,6R,7R,9aR,9bR)-6-(carboxymethyl)-6,9a,9b-trimethyl-4-oxo-3-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,3a,5,5a,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid (PubChem CID 44582914) has the molecular formula C30H48O6 and a molecular weight of 504.71 g/mol. Its IUPAC name is 2-[(3S,3aR,5aR,6R,7R,9aR,9bR)-6-(carboxymethyl)-6,9a,9b-trimethyl-4-oxo-3-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,3a,5,5a,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(3S,3aR,5aR,6R,7R,9aR,9bR)-6-(carboxymethyl)-6,9a,9b-trimethyl-4-oxo-3-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,3a,5,5a,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid
PubChem CID44582914
Molecular FormulaC30H48O6
Molecular Weight504.71 g/mol
Exact Mass504.35
IUPAC Name2-[(3S,3aR,5aR,6R,7R,9aR,9bR)-6-(carboxymethyl)-6,9a,9b-trimethyl-4-oxo-3-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,3a,5,5a,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid
SMILESCC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2C(=O)C[C@@H]2[C@@](C)(CC(=O)O)[C@H](C(C)(C)C(=O)O)CC[C@]23C)O1
InChIInChI=1S/C30H48O6/c1-25(2)12-9-13-30(8,36-25)18-10-14-29(7)23(18)19(31)16-21-27(5,17-22(32)33)20(11-15-28(21,29)6)26(3,4)24(34)35/h18,20-21,23H,9-17H2,1-8H3,(H,32,33)(H,34,35)/t18-,20-,21+,23-,27-,28+,29+,30+/m0/s1
InChIKeyXLLSOAXOSBVBSQ-UPVQYVLGSA-N
XLogP6.35
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.71
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(3S,3aR,5aR,6R,7R,9aR,9bR)-6-(carboxymethyl)-6,9a,9b-trimethyl-4-oxo-3-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,3a,5,5a,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,3aR,5aR,6R,7R,9aR,9bR)-6-(carboxymethyl)-6,9a,9b-trimethyl-4-oxo-3-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,3a,5,5a,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[(3S,3aR,5aR,6R,7R,9aR,9bR)-6-(carboxymethyl)-6,9a,9b-trimethyl-4-oxo-3-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,3a,5,5a,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid (CID 44582914) is 2-[(3S,3aR,5aR,6R,7R,9aR,9bR)-6-(carboxymethyl)-6,9a,9b-trimethyl-4-oxo-3-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,3a,5,5a,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(3S,3aR,5aR,6R,7R,9aR,9bR)-6-(carboxymethyl)-6,9a,9b-trimethyl-4-oxo-3-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,3a,5,5a,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[(3S,3aR,5aR,6R,7R,9aR,9bR)-6-(carboxymethyl)-6,9a,9b-trimethyl-4-oxo-3-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,3a,5,5a,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid is CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2C(=O)C[C@@H]2[C@@](C)(CC(=O)O)[C@H](C(C)(C)C(=O)O)CC[C@]23C)O1.
What is the InChIKey of 2-[(3S,3aR,5aR,6R,7R,9aR,9bR)-6-(carboxymethyl)-6,9a,9b-trimethyl-4-oxo-3-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,3a,5,5a,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid?
The InChIKey is XLLSOAXOSBVBSQ-UPVQYVLGSA-N. The full InChI is InChI=1S/C30H48O6/c1-25(2)12-9-13-30(8,36-25)18-10-14-29(7)23(18)19(31)16-21-27(5,17-22(32)33)20(11-15-28(21,29)6)26(3,4)24(34)35/h18,20-21,23H,9-17H2,1-8H3,(H,32,33)(H,34,35)/t18-,20-,21+,23-,27-,28+,29+,30+/m0/s1.
What are the key properties of 2-[(3S,3aR,5aR,6R,7R,9aR,9bR)-6-(carboxymethyl)-6,9a,9b-trimethyl-4-oxo-3-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,3a,5,5a,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid?
2-[(3S,3aR,5aR,6R,7R,9aR,9bR)-6-(carboxymethyl)-6,9a,9b-trimethyl-4-oxo-3-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,3a,5,5a,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid has a molecular weight of 504.71 g/mol, XLogP of 6.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,3aR,5aR,6R,7R,9aR,9bR)-6-(carboxymethyl)-6,9a,9b-trimethyl-4-oxo-3-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,3a,5,5a,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 44582914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).