(3S,3aR,4S,7aR)-3a,4-dimethyl-3-(3-methyl-5-oxo-2H-furan-4-yl)-3,4,5,6,7,7a-hexahydro-2-benzofuran-1-one

C15H20O4 — CID 53466548

IUPAC(3S,3aR,4S,7aR)-3a,4-dimethyl-3-(3-methyl-5-oxo-2H-furan-4-yl)-3,4,5,6,7,7a-hexahydro-2-benzofuran-1-one
SMILESCC1=C([C@H]2OC(=O)[C@@H]3CCC[C@H](C)[C@@]23C)C(=O)OC1
InChIInChI=1S/C15H20O4/c1-8-7-18-14(17)11(8)12-15(3)9(2)5-4-6-10(15)13(16)19-12/h9-10,12H,4-7H2,1-3H3/t9-,10-,12+,15+/m0/s1
InChIKeyLMDDBANVFKFESY-LFIJZLDSSA-N
MW264.32 g/mol
LogP2.23
Rot. Bonds1

About (3S,3aR,4S,7aR)-3a,4-dimethyl-3-(3-methyl-5-oxo-2H-furan-4-yl)-3,4,5,6,7,7a-hexahydro-2-benzofuran-1-one

(3S,3aR,4S,7aR)-3a,4-dimethyl-3-(3-methyl-5-oxo-2H-furan-4-yl)-3,4,5,6,7,7a-hexahydro-2-benzofuran-1-one (PubChem CID 53466548) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (3S,3aR,4S,7aR)-3a,4-dimethyl-3-(3-methyl-5-oxo-2H-furan-4-yl)-3,4,5,6,7,7a-hexahydro-2-benzofuran-1-one.

Molecular Properties

Compound Name(3S,3aR,4S,7aR)-3a,4-dimethyl-3-(3-methyl-5-oxo-2H-furan-4-yl)-3,4,5,6,7,7a-hexahydro-2-benzofuran-1-one
PubChem CID53466548
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(3S,3aR,4S,7aR)-3a,4-dimethyl-3-(3-methyl-5-oxo-2H-furan-4-yl)-3,4,5,6,7,7a-hexahydro-2-benzofuran-1-one
SMILESCC1=C([C@H]2OC(=O)[C@@H]3CCC[C@H](C)[C@@]23C)C(=O)OC1
InChIInChI=1S/C15H20O4/c1-8-7-18-14(17)11(8)12-15(3)9(2)5-4-6-10(15)13(16)19-12/h9-10,12H,4-7H2,1-3H3/t9-,10-,12+,15+/m0/s1
InChIKeyLMDDBANVFKFESY-LFIJZLDSSA-N
XLogP2.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S,3aR,4S,7aR)-3a,4-dimethyl-3-(3-methyl-5-oxo-2H-furan-4-yl)-3,4,5,6,7,7a-hexahydro-2-benzofuran-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,4S,7aR)-3a,4-dimethyl-3-(3-methyl-5-oxo-2H-furan-4-yl)-3,4,5,6,7,7a-hexahydro-2-benzofuran-1-one?
The IUPAC name of (3S,3aR,4S,7aR)-3a,4-dimethyl-3-(3-methyl-5-oxo-2H-furan-4-yl)-3,4,5,6,7,7a-hexahydro-2-benzofuran-1-one (CID 53466548) is (3S,3aR,4S,7aR)-3a,4-dimethyl-3-(3-methyl-5-oxo-2H-furan-4-yl)-3,4,5,6,7,7a-hexahydro-2-benzofuran-1-one.
What is the SMILES notation for (3S,3aR,4S,7aR)-3a,4-dimethyl-3-(3-methyl-5-oxo-2H-furan-4-yl)-3,4,5,6,7,7a-hexahydro-2-benzofuran-1-one?
The canonical SMILES for (3S,3aR,4S,7aR)-3a,4-dimethyl-3-(3-methyl-5-oxo-2H-furan-4-yl)-3,4,5,6,7,7a-hexahydro-2-benzofuran-1-one is CC1=C([C@H]2OC(=O)[C@@H]3CCC[C@H](C)[C@@]23C)C(=O)OC1.
What is the InChIKey of (3S,3aR,4S,7aR)-3a,4-dimethyl-3-(3-methyl-5-oxo-2H-furan-4-yl)-3,4,5,6,7,7a-hexahydro-2-benzofuran-1-one?
The InChIKey is LMDDBANVFKFESY-LFIJZLDSSA-N. The full InChI is InChI=1S/C15H20O4/c1-8-7-18-14(17)11(8)12-15(3)9(2)5-4-6-10(15)13(16)19-12/h9-10,12H,4-7H2,1-3H3/t9-,10-,12+,15+/m0/s1.
What are the key properties of (3S,3aR,4S,7aR)-3a,4-dimethyl-3-(3-methyl-5-oxo-2H-furan-4-yl)-3,4,5,6,7,7a-hexahydro-2-benzofuran-1-one?
(3S,3aR,4S,7aR)-3a,4-dimethyl-3-(3-methyl-5-oxo-2H-furan-4-yl)-3,4,5,6,7,7a-hexahydro-2-benzofuran-1-one has a molecular weight of 264.32 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,4S,7aR)-3a,4-dimethyl-3-(3-methyl-5-oxo-2H-furan-4-yl)-3,4,5,6,7,7a-hexahydro-2-benzofuran-1-one is sourced from PubChem (CID 53466548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).