[(2S)-4-[(3aR,4aS,5S,5aR,6aR)-4a,5a-dimethyl-3-methylidene-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopropa[f][1]benzofuran-5-yl]butan-2-yl] acetate

C18H26O4 — CID 53325864

IUPAC[(2S)-4-[(3aR,4aS,5S,5aR,6aR)-4a,5a-dimethyl-3-methylidene-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopropa[f][1]benzofuran-5-yl]butan-2-yl] acetate
SMILESC=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@H](C)OC(C)=O)[C@]3(C)C[C@H]12
InChIInChI=1S/C18H26O4/c1-10(21-12(3)19)6-7-15-17(4)8-13-11(2)16(20)22-14(13)9-18(15,17)5/h10,13-15H,2,6-9H2,1,3-5H3/t10-,13+,14+,15-,17-,18+/m0/s1
InChIKeyUSWATMHRMOTLRP-XUNGLMTJSA-N
MW306.40 g/mol
LogP3.25
Rot. Bonds4

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

[(2S)-4-[(3aR,4aS,5S,5aR,6aR)-4a,5a-dimethyl-3-methylidene-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopropa[f][1]benzofuran-5-yl]butan-2-yl] acetate (PubChem CID 53325864) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is [(2S)-4-[(3aR,4aS,5S,5aR,6aR)-4a,5a-dimethyl-3-methylidene-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopropa[f][1]benzofuran-5-yl]butan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-4-[(3aR,4aS,5S,5aR,6aR)-4a,5a-dimethyl-3-methylidene-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopropa[f][1]benzofuran-5-yl]butan-2-yl] acetate
PubChem CID53325864
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name[(2S)-4-[(3aR,4aS,5S,5aR,6aR)-4a,5a-dimethyl-3-methylidene-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopropa[f][1]benzofuran-5-yl]butan-2-yl] acetate
SMILESC=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@H](C)OC(C)=O)[C@]3(C)C[C@H]12
InChIInChI=1S/C18H26O4/c1-10(21-12(3)19)6-7-15-17(4)8-13-11(2)16(20)22-14(13)9-18(15,17)5/h10,13-15H,2,6-9H2,1,3-5H3/t10-,13+,14+,15-,17-,18+/m0/s1
InChIKeyUSWATMHRMOTLRP-XUNGLMTJSA-N
XLogP3.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[(3aR,4aS,5S,5aR,6aR)-4a,5a-dimethyl-3-methylidene-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopropa[f][1]benzofuran-5-yl]butan-2-yl] acetate?
The IUPAC name of [(2S)-4-[(3aR,4aS,5S,5aR,6aR)-4a,5a-dimethyl-3-methylidene-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopropa[f][1]benzofuran-5-yl]butan-2-yl] acetate (CID 53325864) is [(2S)-4-[(3aR,4aS,5S,5aR,6aR)-4a,5a-dimethyl-3-methylidene-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopropa[f][1]benzofuran-5-yl]butan-2-yl] acetate.
What is the SMILES notation for [(2S)-4-[(3aR,4aS,5S,5aR,6aR)-4a,5a-dimethyl-3-methylidene-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopropa[f][1]benzofuran-5-yl]butan-2-yl] acetate?
The canonical SMILES for [(2S)-4-[(3aR,4aS,5S,5aR,6aR)-4a,5a-dimethyl-3-methylidene-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopropa[f][1]benzofuran-5-yl]butan-2-yl] acetate is C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@H](C)OC(C)=O)[C@]3(C)C[C@H]12.
What is the InChIKey of [(2S)-4-[(3aR,4aS,5S,5aR,6aR)-4a,5a-dimethyl-3-methylidene-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopropa[f][1]benzofuran-5-yl]butan-2-yl] acetate?
The InChIKey is USWATMHRMOTLRP-XUNGLMTJSA-N. The full InChI is InChI=1S/C18H26O4/c1-10(21-12(3)19)6-7-15-17(4)8-13-11(2)16(20)22-14(13)9-18(15,17)5/h10,13-15H,2,6-9H2,1,3-5H3/t10-,13+,14+,15-,17-,18+/m0/s1.
What are the key properties of [(2S)-4-[(3aR,4aS,5S,5aR,6aR)-4a,5a-dimethyl-3-methylidene-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopropa[f][1]benzofuran-5-yl]butan-2-yl] acetate?
[(2S)-4-[(3aR,4aS,5S,5aR,6aR)-4a,5a-dimethyl-3-methylidene-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopropa[f][1]benzofuran-5-yl]butan-2-yl] acetate has a molecular weight of 306.40 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[(3aR,4aS,5S,5aR,6aR)-4a,5a-dimethyl-3-methylidene-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopropa[f][1]benzofuran-5-yl]butan-2-yl] acetate is sourced from PubChem (CID 53325864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).