3-[hydroxy-[(1R,2R)-2-phenylcyclopropyl]methylidene]-5-(2-methylpropyl)oxolane-2,4-dione

C18H20O4 — CID 69134520

IUPAC3-[hydroxy-[(1R,2R)-2-phenylcyclopropyl]methylidene]-5-(2-methylpropyl)oxolane-2,4-dione
SMILESCC(C)CC1OC(=O)C(=C(O)[C@@H]2C[C@H]2c2ccccc2)C1=O
InChIInChI=1S/C18H20O4/c1-10(2)8-14-17(20)15(18(21)22-14)16(19)13-9-12(13)11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9H2,1-2H3/t12-,13+,14?/m0/s1
InChIKeyJDPRAFHXGXKMLJ-WLDKUNSKSA-N
MW300.35 g/mol
LogP3.14
Rot. Bonds4

About 3-[hydroxy-[(1R,2R)-2-phenylcyclopropyl]methylidene]-5-(2-methylpropyl)oxolane-2,4-dione

3-[hydroxy-[(1R,2R)-2-phenylcyclopropyl]methylidene]-5-(2-methylpropyl)oxolane-2,4-dione (PubChem CID 69134520) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is 3-[hydroxy-[(1R,2R)-2-phenylcyclopropyl]methylidene]-5-(2-methylpropyl)oxolane-2,4-dione.

Molecular Properties

Compound Name3-[hydroxy-[(1R,2R)-2-phenylcyclopropyl]methylidene]-5-(2-methylpropyl)oxolane-2,4-dione
PubChem CID69134520
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name3-[hydroxy-[(1R,2R)-2-phenylcyclopropyl]methylidene]-5-(2-methylpropyl)oxolane-2,4-dione
SMILESCC(C)CC1OC(=O)C(=C(O)[C@@H]2C[C@H]2c2ccccc2)C1=O
InChIInChI=1S/C18H20O4/c1-10(2)8-14-17(20)15(18(21)22-14)16(19)13-9-12(13)11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9H2,1-2H3/t12-,13+,14?/m0/s1
InChIKeyJDPRAFHXGXKMLJ-WLDKUNSKSA-N
XLogP3.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy-[(1R,2R)-2-phenylcyclopropyl]methylidene]-5-(2-methylpropyl)oxolane-2,4-dione?
The IUPAC name of 3-[hydroxy-[(1R,2R)-2-phenylcyclopropyl]methylidene]-5-(2-methylpropyl)oxolane-2,4-dione (CID 69134520) is 3-[hydroxy-[(1R,2R)-2-phenylcyclopropyl]methylidene]-5-(2-methylpropyl)oxolane-2,4-dione.
What is the SMILES notation for 3-[hydroxy-[(1R,2R)-2-phenylcyclopropyl]methylidene]-5-(2-methylpropyl)oxolane-2,4-dione?
The canonical SMILES for 3-[hydroxy-[(1R,2R)-2-phenylcyclopropyl]methylidene]-5-(2-methylpropyl)oxolane-2,4-dione is CC(C)CC1OC(=O)C(=C(O)[C@@H]2C[C@H]2c2ccccc2)C1=O.
What is the InChIKey of 3-[hydroxy-[(1R,2R)-2-phenylcyclopropyl]methylidene]-5-(2-methylpropyl)oxolane-2,4-dione?
The InChIKey is JDPRAFHXGXKMLJ-WLDKUNSKSA-N. The full InChI is InChI=1S/C18H20O4/c1-10(2)8-14-17(20)15(18(21)22-14)16(19)13-9-12(13)11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9H2,1-2H3/t12-,13+,14?/m0/s1.
What are the key properties of 3-[hydroxy-[(1R,2R)-2-phenylcyclopropyl]methylidene]-5-(2-methylpropyl)oxolane-2,4-dione?
3-[hydroxy-[(1R,2R)-2-phenylcyclopropyl]methylidene]-5-(2-methylpropyl)oxolane-2,4-dione has a molecular weight of 300.35 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy-[(1R,2R)-2-phenylcyclopropyl]methylidene]-5-(2-methylpropyl)oxolane-2,4-dione is sourced from PubChem (CID 69134520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).