(1S,4R,5S)-4-methyl-5-(2-phenylethyl)-4-(3-phenylpropanoyl)-6-oxabicyclo[3.2.0]heptan-7-one

C24H26O3 — CID 102515944

IUPAC(1S,4R,5S)-4-methyl-5-(2-phenylethyl)-4-(3-phenylpropanoyl)-6-oxabicyclo[3.2.0]heptan-7-one
SMILESC[C@@]1(C(=O)CCc2ccccc2)CC[C@@H]2C(=O)O[C@@]21CCc1ccccc1
InChIInChI=1S/C24H26O3/c1-23(21(25)13-12-18-8-4-2-5-9-18)16-15-20-22(26)27-24(20,23)17-14-19-10-6-3-7-11-19/h2-11,20H,12-17H2,1H3/t20-,23+,24+/m1/s1
InChIKeyXRCADDQRPTWNPS-QDSKXPNFSA-N
MW362.47 g/mol
LogP4.53
Rot. Bonds7

About (1S,4R,5S)-4-methyl-5-(2-phenylethyl)-4-(3-phenylpropanoyl)-6-oxabicyclo[3.2.0]heptan-7-one

(1S,4R,5S)-4-methyl-5-(2-phenylethyl)-4-(3-phenylpropanoyl)-6-oxabicyclo[3.2.0]heptan-7-one (PubChem CID 102515944) has the molecular formula C24H26O3 and a molecular weight of 362.47 g/mol. Its IUPAC name is (1S,4R,5S)-4-methyl-5-(2-phenylethyl)-4-(3-phenylpropanoyl)-6-oxabicyclo[3.2.0]heptan-7-one.

Molecular Properties

Compound Name(1S,4R,5S)-4-methyl-5-(2-phenylethyl)-4-(3-phenylpropanoyl)-6-oxabicyclo[3.2.0]heptan-7-one
PubChem CID102515944
Molecular FormulaC24H26O3
Molecular Weight362.47 g/mol
Exact Mass362.19
IUPAC Name(1S,4R,5S)-4-methyl-5-(2-phenylethyl)-4-(3-phenylpropanoyl)-6-oxabicyclo[3.2.0]heptan-7-one
SMILESC[C@@]1(C(=O)CCc2ccccc2)CC[C@@H]2C(=O)O[C@@]21CCc1ccccc1
InChIInChI=1S/C24H26O3/c1-23(21(25)13-12-18-8-4-2-5-9-18)16-15-20-22(26)27-24(20,23)17-14-19-10-6-3-7-11-19/h2-11,20H,12-17H2,1H3/t20-,23+,24+/m1/s1
InChIKeyXRCADDQRPTWNPS-QDSKXPNFSA-N
XLogP4.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S)-4-methyl-5-(2-phenylethyl)-4-(3-phenylpropanoyl)-6-oxabicyclo[3.2.0]heptan-7-one?
The IUPAC name of (1S,4R,5S)-4-methyl-5-(2-phenylethyl)-4-(3-phenylpropanoyl)-6-oxabicyclo[3.2.0]heptan-7-one (CID 102515944) is (1S,4R,5S)-4-methyl-5-(2-phenylethyl)-4-(3-phenylpropanoyl)-6-oxabicyclo[3.2.0]heptan-7-one.
What is the SMILES notation for (1S,4R,5S)-4-methyl-5-(2-phenylethyl)-4-(3-phenylpropanoyl)-6-oxabicyclo[3.2.0]heptan-7-one?
The canonical SMILES for (1S,4R,5S)-4-methyl-5-(2-phenylethyl)-4-(3-phenylpropanoyl)-6-oxabicyclo[3.2.0]heptan-7-one is C[C@@]1(C(=O)CCc2ccccc2)CC[C@@H]2C(=O)O[C@@]21CCc1ccccc1.
What is the InChIKey of (1S,4R,5S)-4-methyl-5-(2-phenylethyl)-4-(3-phenylpropanoyl)-6-oxabicyclo[3.2.0]heptan-7-one?
The InChIKey is XRCADDQRPTWNPS-QDSKXPNFSA-N. The full InChI is InChI=1S/C24H26O3/c1-23(21(25)13-12-18-8-4-2-5-9-18)16-15-20-22(26)27-24(20,23)17-14-19-10-6-3-7-11-19/h2-11,20H,12-17H2,1H3/t20-,23+,24+/m1/s1.
What are the key properties of (1S,4R,5S)-4-methyl-5-(2-phenylethyl)-4-(3-phenylpropanoyl)-6-oxabicyclo[3.2.0]heptan-7-one?
(1S,4R,5S)-4-methyl-5-(2-phenylethyl)-4-(3-phenylpropanoyl)-6-oxabicyclo[3.2.0]heptan-7-one has a molecular weight of 362.47 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S)-4-methyl-5-(2-phenylethyl)-4-(3-phenylpropanoyl)-6-oxabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 102515944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).