(3R,3aR,6R,7R,7aS)-1'-(hydroxymethyl)-3,6-dimethylspiro[3,3a,4,5,6,7a-hexahydro-1-benzofuran-7,3'-cyclopentene]-2-one

C15H22O3 — CID 155544850

IUPAC(3R,3aR,6R,7R,7aS)-1'-(hydroxymethyl)-3,6-dimethylspiro[3,3a,4,5,6,7a-hexahydro-1-benzofuran-7,3'-cyclopentene]-2-one
SMILESC[C@@H]1CC[C@@H]2[C@@H](C)C(=O)O[C@@H]2[C@@]12C=C(CO)CC2
InChIInChI=1S/C15H22O3/c1-9-3-4-12-10(2)14(17)18-13(12)15(9)6-5-11(7-15)8-16/h7,9-10,12-13,16H,3-6,8H2,1-2H3/t9-,10-,12-,13+,15+/m1/s1
InChIKeyVFSNSHDSAKLQJT-TUJOMHJISA-N
MW250.34 g/mol
LogP2.29
Rot. Bonds1

About (3R,3aR,6R,7R,7aS)-1'-(hydroxymethyl)-3,6-dimethylspiro[3,3a,4,5,6,7a-hexahydro-1-benzofuran-7,3'-cyclopentene]-2-one

(3R,3aR,6R,7R,7aS)-1'-(hydroxymethyl)-3,6-dimethylspiro[3,3a,4,5,6,7a-hexahydro-1-benzofuran-7,3'-cyclopentene]-2-one (PubChem CID 155544850) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (3R,3aR,6R,7R,7aS)-1'-(hydroxymethyl)-3,6-dimethylspiro[3,3a,4,5,6,7a-hexahydro-1-benzofuran-7,3'-cyclopentene]-2-one.

Molecular Properties

Compound Name(3R,3aR,6R,7R,7aS)-1'-(hydroxymethyl)-3,6-dimethylspiro[3,3a,4,5,6,7a-hexahydro-1-benzofuran-7,3'-cyclopentene]-2-one
PubChem CID155544850
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(3R,3aR,6R,7R,7aS)-1'-(hydroxymethyl)-3,6-dimethylspiro[3,3a,4,5,6,7a-hexahydro-1-benzofuran-7,3'-cyclopentene]-2-one
SMILESC[C@@H]1CC[C@@H]2[C@@H](C)C(=O)O[C@@H]2[C@@]12C=C(CO)CC2
InChIInChI=1S/C15H22O3/c1-9-3-4-12-10(2)14(17)18-13(12)15(9)6-5-11(7-15)8-16/h7,9-10,12-13,16H,3-6,8H2,1-2H3/t9-,10-,12-,13+,15+/m1/s1
InChIKeyVFSNSHDSAKLQJT-TUJOMHJISA-N
XLogP2.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,7R,7aS)-1'-(hydroxymethyl)-3,6-dimethylspiro[3,3a,4,5,6,7a-hexahydro-1-benzofuran-7,3'-cyclopentene]-2-one?
The IUPAC name of (3R,3aR,6R,7R,7aS)-1'-(hydroxymethyl)-3,6-dimethylspiro[3,3a,4,5,6,7a-hexahydro-1-benzofuran-7,3'-cyclopentene]-2-one (CID 155544850) is (3R,3aR,6R,7R,7aS)-1'-(hydroxymethyl)-3,6-dimethylspiro[3,3a,4,5,6,7a-hexahydro-1-benzofuran-7,3'-cyclopentene]-2-one.
What is the SMILES notation for (3R,3aR,6R,7R,7aS)-1'-(hydroxymethyl)-3,6-dimethylspiro[3,3a,4,5,6,7a-hexahydro-1-benzofuran-7,3'-cyclopentene]-2-one?
The canonical SMILES for (3R,3aR,6R,7R,7aS)-1'-(hydroxymethyl)-3,6-dimethylspiro[3,3a,4,5,6,7a-hexahydro-1-benzofuran-7,3'-cyclopentene]-2-one is C[C@@H]1CC[C@@H]2[C@@H](C)C(=O)O[C@@H]2[C@@]12C=C(CO)CC2.
What is the InChIKey of (3R,3aR,6R,7R,7aS)-1'-(hydroxymethyl)-3,6-dimethylspiro[3,3a,4,5,6,7a-hexahydro-1-benzofuran-7,3'-cyclopentene]-2-one?
The InChIKey is VFSNSHDSAKLQJT-TUJOMHJISA-N. The full InChI is InChI=1S/C15H22O3/c1-9-3-4-12-10(2)14(17)18-13(12)15(9)6-5-11(7-15)8-16/h7,9-10,12-13,16H,3-6,8H2,1-2H3/t9-,10-,12-,13+,15+/m1/s1.
What are the key properties of (3R,3aR,6R,7R,7aS)-1'-(hydroxymethyl)-3,6-dimethylspiro[3,3a,4,5,6,7a-hexahydro-1-benzofuran-7,3'-cyclopentene]-2-one?
(3R,3aR,6R,7R,7aS)-1'-(hydroxymethyl)-3,6-dimethylspiro[3,3a,4,5,6,7a-hexahydro-1-benzofuran-7,3'-cyclopentene]-2-one has a molecular weight of 250.34 g/mol, XLogP of 2.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6R,7R,7aS)-1'-(hydroxymethyl)-3,6-dimethylspiro[3,3a,4,5,6,7a-hexahydro-1-benzofuran-7,3'-cyclopentene]-2-one is sourced from PubChem (CID 155544850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).