3-[3,5-dihydroxy-3-(2-hydroxyacetyl)-3a,6-dimethyl-7-oxo-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid

C20H30O7 — CID 25255287

IUPAC3-[3,5-dihydroxy-3-(2-hydroxyacetyl)-3a,6-dimethyl-7-oxo-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid
SMILESCC1(CCC(=O)O)C(=O)CCC2C1C(O)CC1(C)C2CCC1(O)C(=O)CO
InChIInChI=1S/C20H30O7/c1-18(7-6-16(25)26)14(23)4-3-11-12-5-8-20(27,15(24)10-21)19(12,2)9-13(22)17(11)18/h11-13,17,21-22,27H,3-10H2,1-2H3,(H,25,26)
InChIKeyOTGGWBDXYNJMRI-UHFFFAOYSA-N
MW382.45 g/mol
LogP0.93
Rot. Bonds5

About 3-[3,5-dihydroxy-3-(2-hydroxyacetyl)-3a,6-dimethyl-7-oxo-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid

3-[3,5-dihydroxy-3-(2-hydroxyacetyl)-3a,6-dimethyl-7-oxo-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid (PubChem CID 25255287) has the molecular formula C20H30O7 and a molecular weight of 382.45 g/mol. Its IUPAC name is 3-[3,5-dihydroxy-3-(2-hydroxyacetyl)-3a,6-dimethyl-7-oxo-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-dihydroxy-3-(2-hydroxyacetyl)-3a,6-dimethyl-7-oxo-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid
PubChem CID25255287
Molecular FormulaC20H30O7
Molecular Weight382.45 g/mol
Exact Mass382.20
IUPAC Name3-[3,5-dihydroxy-3-(2-hydroxyacetyl)-3a,6-dimethyl-7-oxo-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid
SMILESCC1(CCC(=O)O)C(=O)CCC2C1C(O)CC1(C)C2CCC1(O)C(=O)CO
InChIInChI=1S/C20H30O7/c1-18(7-6-16(25)26)14(23)4-3-11-12-5-8-20(27,15(24)10-21)19(12,2)9-13(22)17(11)18/h11-13,17,21-22,27H,3-10H2,1-2H3,(H,25,26)
InChIKeyOTGGWBDXYNJMRI-UHFFFAOYSA-N
XLogP0.93
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 50.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[3,5-dihydroxy-3-(2-hydroxyacetyl)-3a,6-dimethyl-7-oxo-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dihydroxy-3-(2-hydroxyacetyl)-3a,6-dimethyl-7-oxo-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid?
The IUPAC name of 3-[3,5-dihydroxy-3-(2-hydroxyacetyl)-3a,6-dimethyl-7-oxo-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid (CID 25255287) is 3-[3,5-dihydroxy-3-(2-hydroxyacetyl)-3a,6-dimethyl-7-oxo-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid.
What is the SMILES notation for 3-[3,5-dihydroxy-3-(2-hydroxyacetyl)-3a,6-dimethyl-7-oxo-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid?
The canonical SMILES for 3-[3,5-dihydroxy-3-(2-hydroxyacetyl)-3a,6-dimethyl-7-oxo-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid is CC1(CCC(=O)O)C(=O)CCC2C1C(O)CC1(C)C2CCC1(O)C(=O)CO.
What is the InChIKey of 3-[3,5-dihydroxy-3-(2-hydroxyacetyl)-3a,6-dimethyl-7-oxo-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid?
The InChIKey is OTGGWBDXYNJMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O7/c1-18(7-6-16(25)26)14(23)4-3-11-12-5-8-20(27,15(24)10-21)19(12,2)9-13(22)17(11)18/h11-13,17,21-22,27H,3-10H2,1-2H3,(H,25,26).
What are the key properties of 3-[3,5-dihydroxy-3-(2-hydroxyacetyl)-3a,6-dimethyl-7-oxo-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid?
3-[3,5-dihydroxy-3-(2-hydroxyacetyl)-3a,6-dimethyl-7-oxo-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid has a molecular weight of 382.45 g/mol, XLogP of 0.93, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dihydroxy-3-(2-hydroxyacetyl)-3a,6-dimethyl-7-oxo-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid is sourced from PubChem (CID 25255287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).