(3aR,4aS,5S,5aR,6aR)-4a,5a-dimethyl-3-methylidene-5-(3-oxobutyl)-4,5,6,6a-tetrahydro-3aH-cyclopropa[f][1]benzofuran-2-one

C16H22O3 — CID 53319263

IUPAC(3aR,4aS,5S,5aR,6aR)-4a,5a-dimethyl-3-methylidene-5-(3-oxobutyl)-4,5,6,6a-tetrahydro-3aH-cyclopropa[f][1]benzofuran-2-one
SMILESC=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CCC(C)=O)[C@]3(C)C[C@H]12
InChIInChI=1S/C16H22O3/c1-9(17)5-6-13-15(3)7-11-10(2)14(18)19-12(11)8-16(13,15)4/h11-13H,2,5-8H2,1,3-4H3/t11-,12-,13+,15+,16-/m1/s1
InChIKeyUUCCDEBLQHHCHQ-XYTFPVCRSA-N
MW262.35 g/mol
LogP2.89
Rot. Bonds3

About (3aR,4aS,5S,5aR,6aR)-4a,5a-dimethyl-3-methylidene-5-(3-oxobutyl)-4,5,6,6a-tetrahydro-3aH-cyclopropa[f][1]benzofuran-2-one

(3aR,4aS,5S,5aR,6aR)-4a,5a-dimethyl-3-methylidene-5-(3-oxobutyl)-4,5,6,6a-tetrahydro-3aH-cyclopropa[f][1]benzofuran-2-one (PubChem CID 53319263) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is (3aR,4aS,5S,5aR,6aR)-4a,5a-dimethyl-3-methylidene-5-(3-oxobutyl)-4,5,6,6a-tetrahydro-3aH-cyclopropa[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(3aR,4aS,5S,5aR,6aR)-4a,5a-dimethyl-3-methylidene-5-(3-oxobutyl)-4,5,6,6a-tetrahydro-3aH-cyclopropa[f][1]benzofuran-2-one
PubChem CID53319263
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name(3aR,4aS,5S,5aR,6aR)-4a,5a-dimethyl-3-methylidene-5-(3-oxobutyl)-4,5,6,6a-tetrahydro-3aH-cyclopropa[f][1]benzofuran-2-one
SMILESC=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CCC(C)=O)[C@]3(C)C[C@H]12
InChIInChI=1S/C16H22O3/c1-9(17)5-6-13-15(3)7-11-10(2)14(18)19-12(11)8-16(13,15)4/h11-13H,2,5-8H2,1,3-4H3/t11-,12-,13+,15+,16-/m1/s1
InChIKeyUUCCDEBLQHHCHQ-XYTFPVCRSA-N
XLogP2.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3aR,4aS,5S,5aR,6aR)-4a,5a-dimethyl-3-methylidene-5-(3-oxobutyl)-4,5,6,6a-tetrahydro-3aH-cyclopropa[f][1]benzofuran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4aS,5S,5aR,6aR)-4a,5a-dimethyl-3-methylidene-5-(3-oxobutyl)-4,5,6,6a-tetrahydro-3aH-cyclopropa[f][1]benzofuran-2-one?
The IUPAC name of (3aR,4aS,5S,5aR,6aR)-4a,5a-dimethyl-3-methylidene-5-(3-oxobutyl)-4,5,6,6a-tetrahydro-3aH-cyclopropa[f][1]benzofuran-2-one (CID 53319263) is (3aR,4aS,5S,5aR,6aR)-4a,5a-dimethyl-3-methylidene-5-(3-oxobutyl)-4,5,6,6a-tetrahydro-3aH-cyclopropa[f][1]benzofuran-2-one.
What is the SMILES notation for (3aR,4aS,5S,5aR,6aR)-4a,5a-dimethyl-3-methylidene-5-(3-oxobutyl)-4,5,6,6a-tetrahydro-3aH-cyclopropa[f][1]benzofuran-2-one?
The canonical SMILES for (3aR,4aS,5S,5aR,6aR)-4a,5a-dimethyl-3-methylidene-5-(3-oxobutyl)-4,5,6,6a-tetrahydro-3aH-cyclopropa[f][1]benzofuran-2-one is C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CCC(C)=O)[C@]3(C)C[C@H]12.
What is the InChIKey of (3aR,4aS,5S,5aR,6aR)-4a,5a-dimethyl-3-methylidene-5-(3-oxobutyl)-4,5,6,6a-tetrahydro-3aH-cyclopropa[f][1]benzofuran-2-one?
The InChIKey is UUCCDEBLQHHCHQ-XYTFPVCRSA-N. The full InChI is InChI=1S/C16H22O3/c1-9(17)5-6-13-15(3)7-11-10(2)14(18)19-12(11)8-16(13,15)4/h11-13H,2,5-8H2,1,3-4H3/t11-,12-,13+,15+,16-/m1/s1.
What are the key properties of (3aR,4aS,5S,5aR,6aR)-4a,5a-dimethyl-3-methylidene-5-(3-oxobutyl)-4,5,6,6a-tetrahydro-3aH-cyclopropa[f][1]benzofuran-2-one?
(3aR,4aS,5S,5aR,6aR)-4a,5a-dimethyl-3-methylidene-5-(3-oxobutyl)-4,5,6,6a-tetrahydro-3aH-cyclopropa[f][1]benzofuran-2-one has a molecular weight of 262.35 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4aS,5S,5aR,6aR)-4a,5a-dimethyl-3-methylidene-5-(3-oxobutyl)-4,5,6,6a-tetrahydro-3aH-cyclopropa[f][1]benzofuran-2-one is sourced from PubChem (CID 53319263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).