3-[6-(1-hydroxyethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione

C15H22O4 — CID 20692402

IUPAC3-[6-(1-hydroxyethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione
SMILESCC(O)C1CC2CC1C(C1C(=O)OC(=O)C1C)C2C
InChIInChI=1S/C15H22O4/c1-6-9-4-10(8(3)16)11(5-9)12(6)13-7(2)14(17)19-15(13)18/h6-13,16H,4-5H2,1-3H3
InChIKeyVTUXPLFWLASPCG-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.61
Rot. Bonds2

About 3-[6-(1-hydroxyethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione

3-[6-(1-hydroxyethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione (PubChem CID 20692402) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-[6-(1-hydroxyethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione.

Molecular Properties

Compound Name3-[6-(1-hydroxyethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione
PubChem CID20692402
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name3-[6-(1-hydroxyethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione
SMILESCC(O)C1CC2CC1C(C1C(=O)OC(=O)C1C)C2C
InChIInChI=1S/C15H22O4/c1-6-9-4-10(8(3)16)11(5-9)12(6)13-7(2)14(17)19-15(13)18/h6-13,16H,4-5H2,1-3H3
InChIKeyVTUXPLFWLASPCG-UHFFFAOYSA-N
XLogP1.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[6-(1-hydroxyethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione with MolForge

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Related Compounds

3-(Methoxycarbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 284584
3-Methyl-4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione
CID 23542951
1-[4-[5-(Hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]ethyl 2,2,2-trifluoroacetate
CID 58825975
3-(1,1,1-Trifluoropropan-2-yloxycarbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 68198059
(1S,2S,3S,4R)-3-methoxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 10899595
(1S,2S,3R,4R)-Rel-3-(methoxycarbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 10976444
(1S,2S,5S,6R,7R)-5-ethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 101370439
(1S,2S,5R,6R,7R)-5-ethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 101370440
Methyl 15-hydroxy-7,13-dioxo-9,11-ethano-prostanate
CID 129739185
(1S,2S,3S,4R,5S,6R)-3-methoxycarbonyl-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 139091508
3-Methyl-4-[3-methyl-5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione
CID 161039711
(1S,2R,3S,4R)-3-(Methoxycarbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 7473845

Frequently Asked Questions

What is the IUPAC name of 3-[6-(1-hydroxyethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione?
The IUPAC name of 3-[6-(1-hydroxyethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione (CID 20692402) is 3-[6-(1-hydroxyethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione.
What is the SMILES notation for 3-[6-(1-hydroxyethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione?
The canonical SMILES for 3-[6-(1-hydroxyethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione is CC(O)C1CC2CC1C(C1C(=O)OC(=O)C1C)C2C.
What is the InChIKey of 3-[6-(1-hydroxyethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione?
The InChIKey is VTUXPLFWLASPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-6-9-4-10(8(3)16)11(5-9)12(6)13-7(2)14(17)19-15(13)18/h6-13,16H,4-5H2,1-3H3.
What are the key properties of 3-[6-(1-hydroxyethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione?
3-[6-(1-hydroxyethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione has a molecular weight of 266.34 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(1-hydroxyethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione is sourced from PubChem (CID 20692402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).