(4R)-5-methyl-4-[(E)-3-oxo-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C19H22O3 — CID 58058327

IUPAC(4R)-5-methyl-4-[(E)-3-oxo-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCC1CC2OC(=O)CC2[C@H]1/C=C/C(=O)CCc1ccccc1
InChIInChI=1S/C19H22O3/c1-13-11-18-17(12-19(21)22-18)16(13)10-9-15(20)8-7-14-5-3-2-4-6-14/h2-6,9-10,13,16-18H,7-8,11-12H2,1H3/b10-9+/t13?,16-,17?,18?/m0/s1
InChIKeyKRNDSNPTTMWKKZ-DGDJPTCLSA-N
MW298.38 g/mol
LogP3.33
Rot. Bonds5

About (4R)-5-methyl-4-[(E)-3-oxo-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(4R)-5-methyl-4-[(E)-3-oxo-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 58058327) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is (4R)-5-methyl-4-[(E)-3-oxo-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(4R)-5-methyl-4-[(E)-3-oxo-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID58058327
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Name(4R)-5-methyl-4-[(E)-3-oxo-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCC1CC2OC(=O)CC2[C@H]1/C=C/C(=O)CCc1ccccc1
InChIInChI=1S/C19H22O3/c1-13-11-18-17(12-19(21)22-18)16(13)10-9-15(20)8-7-14-5-3-2-4-6-14/h2-6,9-10,13,16-18H,7-8,11-12H2,1H3/b10-9+/t13?,16-,17?,18?/m0/s1
InChIKeyKRNDSNPTTMWKKZ-DGDJPTCLSA-N
XLogP3.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,3aR,6aS)-3-Benzyl-hexahydro-cyclopenta[b]furan-2-one
CID 15449319
(3R,3aR,6aS)-3-Benzyl-hexahydro-cyclopenta[b]furan-2-one
CID 15449320
5-Butyl-3-methylidene-4-(2-phenylethyl)oxolan-2-one
CID 118708710
[(3S,4S,9bR)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-phenylacetate
CID 20975238
(3,6,9-Trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) 2-phenylacetate
CID 4438252
[(1S,3S,3aR,4S)-3-acetyl-7-methyl-6-oxo-4-propan-2-yl-1,2,3,3a,4,5-hexahydroinden-1-yl] (E)-3-phenylprop-2-enoate
CID 14164890
Hydrocinnamic acid, bornyl ester
CID 2832696
(3R,4S,5R)-3,4-dimethyl-5-(2-phenylethyl)oxolan-2-one
CID 154722621
ethyl 2-methylidene-4-[(1S,2R)-2-phenylcyclopentyl]butanoate
CID 164683744
(3aR,8bS)-1,3a,4,8b-tetrahydroindeno[2,1-b]furan-2-one
CID 11062902
(3aR,4S,6R,6aS)-6-ethenyl-4-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione
CID 11149846
(3aS,4R,6S,6aR)-6-ethenyl-4-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione
CID 15942566

Frequently Asked Questions

What is the IUPAC name of (4R)-5-methyl-4-[(E)-3-oxo-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (4R)-5-methyl-4-[(E)-3-oxo-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 58058327) is (4R)-5-methyl-4-[(E)-3-oxo-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (4R)-5-methyl-4-[(E)-3-oxo-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (4R)-5-methyl-4-[(E)-3-oxo-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CC1CC2OC(=O)CC2[C@H]1/C=C/C(=O)CCc1ccccc1.
What is the InChIKey of (4R)-5-methyl-4-[(E)-3-oxo-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is KRNDSNPTTMWKKZ-DGDJPTCLSA-N. The full InChI is InChI=1S/C19H22O3/c1-13-11-18-17(12-19(21)22-18)16(13)10-9-15(20)8-7-14-5-3-2-4-6-14/h2-6,9-10,13,16-18H,7-8,11-12H2,1H3/b10-9+/t13?,16-,17?,18?/m0/s1.
What are the key properties of (4R)-5-methyl-4-[(E)-3-oxo-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(4R)-5-methyl-4-[(E)-3-oxo-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 298.38 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-methyl-4-[(E)-3-oxo-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 58058327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).