3-[(1R,2R,3R)-2,3-dimethylcyclopentyl]propanoic acid;ethane;3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)propanoic acid;tungsten

C26H49NO5W2 — CID 158642845

IUPAC3-[(1R,2R,3R)-2,3-dimethylcyclopentyl]propanoic acid;ethane;3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)propanoic acid;tungsten
SMILESCC.CC.CC.C[C@H]1[C@@H](CCC(=O)O)CC[C@H]1C.O=C(O)CCc1noc2c1CCCC2.[W].[W]
InChIInChI=1S/C10H13NO3.C10H18O2.3C2H6.2W/c12-10(13)6-5-8-7-3-1-2-4-9(7)14-11-8;1-7-3-4-9(8(7)2)5-6-10(11)12;3*1-2;;/h1-6H2,(H,12,13);7-9H,3-6H2,1-2H3,(H,11,12);3*1-2H3;;/t;7-,8-,9-;;;;;/m.1...../s1
InChIKeyIAPIZZZACOMQJG-KQOOKANFSA-N
MW823.36 g/mol
LogP7.18
Rot. Bonds6

About 3-[(1R,2R,3R)-2,3-dimethylcyclopentyl]propanoic acid;ethane;3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)propanoic acid;tungsten

3-[(1R,2R,3R)-2,3-dimethylcyclopentyl]propanoic acid;ethane;3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)propanoic acid;tungsten (PubChem CID 158642845) has the molecular formula C26H49NO5W2 and a molecular weight of 823.36 g/mol. Its IUPAC name is 3-[(1R,2R,3R)-2,3-dimethylcyclopentyl]propanoic acid;ethane;3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)propanoic acid;tungsten.

Molecular Properties

Compound Name3-[(1R,2R,3R)-2,3-dimethylcyclopentyl]propanoic acid;ethane;3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)propanoic acid;tungsten
PubChem CID158642845
Molecular FormulaC26H49NO5W2
Molecular Weight823.36 g/mol
Exact Mass823.26
IUPAC Name3-[(1R,2R,3R)-2,3-dimethylcyclopentyl]propanoic acid;ethane;3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)propanoic acid;tungsten
SMILESCC.CC.CC.C[C@H]1[C@@H](CCC(=O)O)CC[C@H]1C.O=C(O)CCc1noc2c1CCCC2.[W].[W]
InChIInChI=1S/C10H13NO3.C10H18O2.3C2H6.2W/c12-10(13)6-5-8-7-3-1-2-4-9(7)14-11-8;1-7-3-4-9(8(7)2)5-6-10(11)12;3*1-2;;/h1-6H2,(H,12,13);7-9H,3-6H2,1-2H3,(H,11,12);3*1-2H3;;/t;7-,8-,9-;;;;;/m.1...../s1
InChIKeyIAPIZZZACOMQJG-KQOOKANFSA-N
XLogP7.18
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.36
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2R,3R)-2,3-dimethylcyclopentyl]propanoic acid;ethane;3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)propanoic acid;tungsten?
The IUPAC name of 3-[(1R,2R,3R)-2,3-dimethylcyclopentyl]propanoic acid;ethane;3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)propanoic acid;tungsten (CID 158642845) is 3-[(1R,2R,3R)-2,3-dimethylcyclopentyl]propanoic acid;ethane;3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)propanoic acid;tungsten.
What is the SMILES notation for 3-[(1R,2R,3R)-2,3-dimethylcyclopentyl]propanoic acid;ethane;3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)propanoic acid;tungsten?
The canonical SMILES for 3-[(1R,2R,3R)-2,3-dimethylcyclopentyl]propanoic acid;ethane;3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)propanoic acid;tungsten is CC.CC.CC.C[C@H]1[C@@H](CCC(=O)O)CC[C@H]1C.O=C(O)CCc1noc2c1CCCC2.[W].[W].
What is the InChIKey of 3-[(1R,2R,3R)-2,3-dimethylcyclopentyl]propanoic acid;ethane;3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)propanoic acid;tungsten?
The InChIKey is IAPIZZZACOMQJG-KQOOKANFSA-N. The full InChI is InChI=1S/C10H13NO3.C10H18O2.3C2H6.2W/c12-10(13)6-5-8-7-3-1-2-4-9(7)14-11-8;1-7-3-4-9(8(7)2)5-6-10(11)12;3*1-2;;/h1-6H2,(H,12,13);7-9H,3-6H2,1-2H3,(H,11,12);3*1-2H3;;/t;7-,8-,9-;;;;;/m.1...../s1.
What are the key properties of 3-[(1R,2R,3R)-2,3-dimethylcyclopentyl]propanoic acid;ethane;3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)propanoic acid;tungsten?
3-[(1R,2R,3R)-2,3-dimethylcyclopentyl]propanoic acid;ethane;3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)propanoic acid;tungsten has a molecular weight of 823.36 g/mol, XLogP of 7.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2R,3R)-2,3-dimethylcyclopentyl]propanoic acid;ethane;3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)propanoic acid;tungsten is sourced from PubChem (CID 158642845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).