(2S)-2-[(1R,3R,4S,7S,8S)-3,8-dimethyl-2,5-dioxo-1-tricyclo[5.3.0.04,8]decanyl]propanoic acid

C15H20O4 — CID 139069674

IUPAC(2S)-2-[(1R,3R,4S,7S,8S)-3,8-dimethyl-2,5-dioxo-1-tricyclo[5.3.0.04,8]decanyl]propanoic acid
SMILESC[C@H](C(=O)O)[C@@]12CC[C@]3(C)[C@@H](C(=O)C[C@@H]31)[C@@H](C)C2=O
InChIInChI=1S/C15H20O4/c1-7-11-9(16)6-10-14(11,3)4-5-15(10,12(7)17)8(2)13(18)19/h7-8,10-11H,4-6H2,1-3H3,(H,18,19)/t7-,8-,10+,11-,14+,15+/m1/s1
InChIKeyFULQCULUKNCHLA-LOMPZCEWSA-N
MW264.32 g/mol
LogP1.92
Rot. Bonds2

About (2S)-2-[(1R,3R,4S,7S,8S)-3,8-dimethyl-2,5-dioxo-1-tricyclo[5.3.0.04,8]decanyl]propanoic acid

(2S)-2-[(1R,3R,4S,7S,8S)-3,8-dimethyl-2,5-dioxo-1-tricyclo[5.3.0.04,8]decanyl]propanoic acid (PubChem CID 139069674) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (2S)-2-[(1R,3R,4S,7S,8S)-3,8-dimethyl-2,5-dioxo-1-tricyclo[5.3.0.04,8]decanyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1R,3R,4S,7S,8S)-3,8-dimethyl-2,5-dioxo-1-tricyclo[5.3.0.04,8]decanyl]propanoic acid
PubChem CID139069674
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(2S)-2-[(1R,3R,4S,7S,8S)-3,8-dimethyl-2,5-dioxo-1-tricyclo[5.3.0.04,8]decanyl]propanoic acid
SMILESC[C@H](C(=O)O)[C@@]12CC[C@]3(C)[C@@H](C(=O)C[C@@H]31)[C@@H](C)C2=O
InChIInChI=1S/C15H20O4/c1-7-11-9(16)6-10-14(11,3)4-5-15(10,12(7)17)8(2)13(18)19/h7-8,10-11H,4-6H2,1-3H3,(H,18,19)/t7-,8-,10+,11-,14+,15+/m1/s1
InChIKeyFULQCULUKNCHLA-LOMPZCEWSA-N
XLogP1.92
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[(1R,3R,4S,7S,8S)-3,8-dimethyl-2,5-dioxo-1-tricyclo[5.3.0.04,8]decanyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R,3R,4S,7S,8S)-3,8-dimethyl-2,5-dioxo-1-tricyclo[5.3.0.04,8]decanyl]propanoic acid?
The IUPAC name of (2S)-2-[(1R,3R,4S,7S,8S)-3,8-dimethyl-2,5-dioxo-1-tricyclo[5.3.0.04,8]decanyl]propanoic acid (CID 139069674) is (2S)-2-[(1R,3R,4S,7S,8S)-3,8-dimethyl-2,5-dioxo-1-tricyclo[5.3.0.04,8]decanyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(1R,3R,4S,7S,8S)-3,8-dimethyl-2,5-dioxo-1-tricyclo[5.3.0.04,8]decanyl]propanoic acid?
The canonical SMILES for (2S)-2-[(1R,3R,4S,7S,8S)-3,8-dimethyl-2,5-dioxo-1-tricyclo[5.3.0.04,8]decanyl]propanoic acid is C[C@H](C(=O)O)[C@@]12CC[C@]3(C)[C@@H](C(=O)C[C@@H]31)[C@@H](C)C2=O.
What is the InChIKey of (2S)-2-[(1R,3R,4S,7S,8S)-3,8-dimethyl-2,5-dioxo-1-tricyclo[5.3.0.04,8]decanyl]propanoic acid?
The InChIKey is FULQCULUKNCHLA-LOMPZCEWSA-N. The full InChI is InChI=1S/C15H20O4/c1-7-11-9(16)6-10-14(11,3)4-5-15(10,12(7)17)8(2)13(18)19/h7-8,10-11H,4-6H2,1-3H3,(H,18,19)/t7-,8-,10+,11-,14+,15+/m1/s1.
What are the key properties of (2S)-2-[(1R,3R,4S,7S,8S)-3,8-dimethyl-2,5-dioxo-1-tricyclo[5.3.0.04,8]decanyl]propanoic acid?
(2S)-2-[(1R,3R,4S,7S,8S)-3,8-dimethyl-2,5-dioxo-1-tricyclo[5.3.0.04,8]decanyl]propanoic acid has a molecular weight of 264.32 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R,3R,4S,7S,8S)-3,8-dimethyl-2,5-dioxo-1-tricyclo[5.3.0.04,8]decanyl]propanoic acid is sourced from PubChem (CID 139069674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).