(3aS,5aS,8S,8aR,8bS)-5a,8-dimethyl-3-methylidene-2-oxo-4,5,6,7,8a,8b-hexahydro-3aH-cyclopenta[g][1]benzofuran-8-carbaldehyde

C15H20O3 — CID 162951922

IUPAC(3aS,5aS,8S,8aR,8bS)-5a,8-dimethyl-3-methylidene-2-oxo-4,5,6,7,8a,8b-hexahydro-3aH-cyclopenta[g][1]benzofuran-8-carbaldehyde
SMILESC=C1C(=O)O[C@@H]2[C@@H]3[C@@](C)(CC[C@@H]12)CC[C@]3(C)C=O
InChIInChI=1S/C15H20O3/c1-9-10-4-5-14(2)6-7-15(3,8-16)12(14)11(10)18-13(9)17/h8,10-12H,1,4-7H2,2-3H3/t10-,11-,12+,14-,15+/m0/s1
InChIKeyOOHSZMHOXQXINH-ZZVJUGKHSA-N
MW248.32 g/mol
LogP2.50
Rot. Bonds1

About (3aS,5aS,8S,8aR,8bS)-5a,8-dimethyl-3-methylidene-2-oxo-4,5,6,7,8a,8b-hexahydro-3aH-cyclopenta[g][1]benzofuran-8-carbaldehyde

(3aS,5aS,8S,8aR,8bS)-5a,8-dimethyl-3-methylidene-2-oxo-4,5,6,7,8a,8b-hexahydro-3aH-cyclopenta[g][1]benzofuran-8-carbaldehyde (PubChem CID 162951922) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (3aS,5aS,8S,8aR,8bS)-5a,8-dimethyl-3-methylidene-2-oxo-4,5,6,7,8a,8b-hexahydro-3aH-cyclopenta[g][1]benzofuran-8-carbaldehyde.

Molecular Properties

Compound Name(3aS,5aS,8S,8aR,8bS)-5a,8-dimethyl-3-methylidene-2-oxo-4,5,6,7,8a,8b-hexahydro-3aH-cyclopenta[g][1]benzofuran-8-carbaldehyde
PubChem CID162951922
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(3aS,5aS,8S,8aR,8bS)-5a,8-dimethyl-3-methylidene-2-oxo-4,5,6,7,8a,8b-hexahydro-3aH-cyclopenta[g][1]benzofuran-8-carbaldehyde
SMILESC=C1C(=O)O[C@@H]2[C@@H]3[C@@](C)(CC[C@@H]12)CC[C@]3(C)C=O
InChIInChI=1S/C15H20O3/c1-9-10-4-5-14(2)6-7-15(3,8-16)12(14)11(10)18-13(9)17/h8,10-12H,1,4-7H2,2-3H3/t10-,11-,12+,14-,15+/m0/s1
InChIKeyOOHSZMHOXQXINH-ZZVJUGKHSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,5aS,8S,8aR,8bS)-5a,8-dimethyl-3-methylidene-2-oxo-4,5,6,7,8a,8b-hexahydro-3aH-cyclopenta[g][1]benzofuran-8-carbaldehyde with MolForge

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Related Compounds

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alpha-Cyclocostunolide
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CID 556920
[(2R,3aS,4R,5R,7aR)-3a,4-dimethyl-4'-methylidene-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-5-yl] (Z)-2-methylbut-2-enoate
CID 76326384

Frequently Asked Questions

What is the IUPAC name of (3aS,5aS,8S,8aR,8bS)-5a,8-dimethyl-3-methylidene-2-oxo-4,5,6,7,8a,8b-hexahydro-3aH-cyclopenta[g][1]benzofuran-8-carbaldehyde?
The IUPAC name of (3aS,5aS,8S,8aR,8bS)-5a,8-dimethyl-3-methylidene-2-oxo-4,5,6,7,8a,8b-hexahydro-3aH-cyclopenta[g][1]benzofuran-8-carbaldehyde (CID 162951922) is (3aS,5aS,8S,8aR,8bS)-5a,8-dimethyl-3-methylidene-2-oxo-4,5,6,7,8a,8b-hexahydro-3aH-cyclopenta[g][1]benzofuran-8-carbaldehyde.
What is the SMILES notation for (3aS,5aS,8S,8aR,8bS)-5a,8-dimethyl-3-methylidene-2-oxo-4,5,6,7,8a,8b-hexahydro-3aH-cyclopenta[g][1]benzofuran-8-carbaldehyde?
The canonical SMILES for (3aS,5aS,8S,8aR,8bS)-5a,8-dimethyl-3-methylidene-2-oxo-4,5,6,7,8a,8b-hexahydro-3aH-cyclopenta[g][1]benzofuran-8-carbaldehyde is C=C1C(=O)O[C@@H]2[C@@H]3[C@@](C)(CC[C@@H]12)CC[C@]3(C)C=O.
What is the InChIKey of (3aS,5aS,8S,8aR,8bS)-5a,8-dimethyl-3-methylidene-2-oxo-4,5,6,7,8a,8b-hexahydro-3aH-cyclopenta[g][1]benzofuran-8-carbaldehyde?
The InChIKey is OOHSZMHOXQXINH-ZZVJUGKHSA-N. The full InChI is InChI=1S/C15H20O3/c1-9-10-4-5-14(2)6-7-15(3,8-16)12(14)11(10)18-13(9)17/h8,10-12H,1,4-7H2,2-3H3/t10-,11-,12+,14-,15+/m0/s1.
What are the key properties of (3aS,5aS,8S,8aR,8bS)-5a,8-dimethyl-3-methylidene-2-oxo-4,5,6,7,8a,8b-hexahydro-3aH-cyclopenta[g][1]benzofuran-8-carbaldehyde?
(3aS,5aS,8S,8aR,8bS)-5a,8-dimethyl-3-methylidene-2-oxo-4,5,6,7,8a,8b-hexahydro-3aH-cyclopenta[g][1]benzofuran-8-carbaldehyde has a molecular weight of 248.32 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5aS,8S,8aR,8bS)-5a,8-dimethyl-3-methylidene-2-oxo-4,5,6,7,8a,8b-hexahydro-3aH-cyclopenta[g][1]benzofuran-8-carbaldehyde is sourced from PubChem (CID 162951922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).