(2R,3aR,6aR)-3a-methyl-3-methylidene-2-phenyl-6,6a-dihydrofuro[3,2-b]furan-5-one

C14H14O3 — CID 102483534

IUPAC(2R,3aR,6aR)-3a-methyl-3-methylidene-2-phenyl-6,6a-dihydrofuro[3,2-b]furan-5-one
SMILESC=C1[C@@H](c2ccccc2)O[C@@H]2CC(=O)O[C@]12C
InChIInChI=1S/C14H14O3/c1-9-13(10-6-4-3-5-7-10)16-11-8-12(15)17-14(9,11)2/h3-7,11,13H,1,8H2,2H3/t11-,13+,14-/m1/s1
InChIKeyXNASKWFVYMXWIP-KWCYVHTRSA-N
MW230.26 g/mol
LogP2.39
Rot. Bonds1

About (2R,3aR,6aR)-3a-methyl-3-methylidene-2-phenyl-6,6a-dihydrofuro[3,2-b]furan-5-one

(2R,3aR,6aR)-3a-methyl-3-methylidene-2-phenyl-6,6a-dihydrofuro[3,2-b]furan-5-one (PubChem CID 102483534) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is (2R,3aR,6aR)-3a-methyl-3-methylidene-2-phenyl-6,6a-dihydrofuro[3,2-b]furan-5-one.

Molecular Properties

Compound Name(2R,3aR,6aR)-3a-methyl-3-methylidene-2-phenyl-6,6a-dihydrofuro[3,2-b]furan-5-one
PubChem CID102483534
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Name(2R,3aR,6aR)-3a-methyl-3-methylidene-2-phenyl-6,6a-dihydrofuro[3,2-b]furan-5-one
SMILESC=C1[C@@H](c2ccccc2)O[C@@H]2CC(=O)O[C@]12C
InChIInChI=1S/C14H14O3/c1-9-13(10-6-4-3-5-7-10)16-11-8-12(15)17-14(9,11)2/h3-7,11,13H,1,8H2,2H3/t11-,13+,14-/m1/s1
InChIKeyXNASKWFVYMXWIP-KWCYVHTRSA-N
XLogP2.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 52.39
H-Bond Donors ≤ 50
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 (2R,3aR,6aR)-3a-methyl-3-methylidene-2-phenyl-6,6a-dihydrofuro[3,2-b]furan-5-one?
The IUPAC name of (2R,3aR,6aR)-3a-methyl-3-methylidene-2-phenyl-6,6a-dihydrofuro[3,2-b]furan-5-one (CID 102483534) is (2R,3aR,6aR)-3a-methyl-3-methylidene-2-phenyl-6,6a-dihydrofuro[3,2-b]furan-5-one.
What is the SMILES notation for (2R,3aR,6aR)-3a-methyl-3-methylidene-2-phenyl-6,6a-dihydrofuro[3,2-b]furan-5-one?
The canonical SMILES for (2R,3aR,6aR)-3a-methyl-3-methylidene-2-phenyl-6,6a-dihydrofuro[3,2-b]furan-5-one is C=C1[C@@H](c2ccccc2)O[C@@H]2CC(=O)O[C@]12C.
What is the InChIKey of (2R,3aR,6aR)-3a-methyl-3-methylidene-2-phenyl-6,6a-dihydrofuro[3,2-b]furan-5-one?
The InChIKey is XNASKWFVYMXWIP-KWCYVHTRSA-N. The full InChI is InChI=1S/C14H14O3/c1-9-13(10-6-4-3-5-7-10)16-11-8-12(15)17-14(9,11)2/h3-7,11,13H,1,8H2,2H3/t11-,13+,14-/m1/s1.
What are the key properties of (2R,3aR,6aR)-3a-methyl-3-methylidene-2-phenyl-6,6a-dihydrofuro[3,2-b]furan-5-one?
(2R,3aR,6aR)-3a-methyl-3-methylidene-2-phenyl-6,6a-dihydrofuro[3,2-b]furan-5-one has a molecular weight of 230.26 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,6aR)-3a-methyl-3-methylidene-2-phenyl-6,6a-dihydrofuro[3,2-b]furan-5-one is sourced from PubChem (CID 102483534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).