(1R,5S)-1-butyl-5-phenyl-6-oxabicyclo[3.2.0]heptane-2,7-dione

C16H18O3 — CID 101035013

IUPAC(1R,5S)-1-butyl-5-phenyl-6-oxabicyclo[3.2.0]heptane-2,7-dione
SMILESCCCC[C@]12C(=O)CC[C@@]1(c1ccccc1)OC2=O
InChIInChI=1S/C16H18O3/c1-2-3-10-15-13(17)9-11-16(15,19-14(15)18)12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3/t15-,16+/m1/s1
InChIKeyYBIROPSXGJWWTP-CVEARBPZSA-N
MW258.32 g/mol
LogP2.98
Rot. Bonds4

About (1R,5S)-1-butyl-5-phenyl-6-oxabicyclo[3.2.0]heptane-2,7-dione

(1R,5S)-1-butyl-5-phenyl-6-oxabicyclo[3.2.0]heptane-2,7-dione (PubChem CID 101035013) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is (1R,5S)-1-butyl-5-phenyl-6-oxabicyclo[3.2.0]heptane-2,7-dione.

Molecular Properties

Compound Name(1R,5S)-1-butyl-5-phenyl-6-oxabicyclo[3.2.0]heptane-2,7-dione
PubChem CID101035013
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name(1R,5S)-1-butyl-5-phenyl-6-oxabicyclo[3.2.0]heptane-2,7-dione
SMILESCCCC[C@]12C(=O)CC[C@@]1(c1ccccc1)OC2=O
InChIInChI=1S/C16H18O3/c1-2-3-10-15-13(17)9-11-16(15,19-14(15)18)12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3/t15-,16+/m1/s1
InChIKeyYBIROPSXGJWWTP-CVEARBPZSA-N
XLogP2.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

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Related Compounds

3-(Trifluoromethyl)-3-phenyl-2-oxaspiro[3.6]decane-1-one
CID 44466037
3,3,5-Trimethyl-5-phenyloxolan-2-one
CID 11333180
1-O-benzyl 6-O-tert-butyl (2S)-4-oxo-2-propan-2-ylhexanedioate
CID 89439148
(5S)-5-phenyl-5-propyloxolan-2-one
CID 11333178
ethyl (7S,7aR)-7,7a-dimethyl-2-(2-phenylmethoxyacetyl)-3,3a,6,7-tetrahydro-1H-indene-2-carboxylate
CID 10937547
methyl (1R,5S)-7-methyl-2-oxo-5-phenylmethoxybicyclo[3.2.1]oct-6-ene-1-carboxylate
CID 12140624
(4R)-3,3-diethyl-4-phenyloxetan-2-one
CID 12157870
3,3-Dimethyl-5,5-diphenyloxolan-2-one
CID 12539160
1-Oxo-3,3-diphenyl-2-oxaspiro[4,4]-nonane
CID 12539161
tert-butyl (1R,4S)-1,5,6-tritert-butyl-3-phenyl-2-oxabicyclo[2.2.0]hex-5-ene-4-carboxylate
CID 21673219
Benzyl 1-acetyl-2-methylidenecyclopentane-1-carboxylate
CID 25187466
4,4-dimethyl-3-phenyl-3-prop-2-enyl-5H-cyclopenta[c]furan-1,6-dione
CID 72696949

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-1-butyl-5-phenyl-6-oxabicyclo[3.2.0]heptane-2,7-dione?
The IUPAC name of (1R,5S)-1-butyl-5-phenyl-6-oxabicyclo[3.2.0]heptane-2,7-dione (CID 101035013) is (1R,5S)-1-butyl-5-phenyl-6-oxabicyclo[3.2.0]heptane-2,7-dione.
What is the SMILES notation for (1R,5S)-1-butyl-5-phenyl-6-oxabicyclo[3.2.0]heptane-2,7-dione?
The canonical SMILES for (1R,5S)-1-butyl-5-phenyl-6-oxabicyclo[3.2.0]heptane-2,7-dione is CCCC[C@]12C(=O)CC[C@@]1(c1ccccc1)OC2=O.
What is the InChIKey of (1R,5S)-1-butyl-5-phenyl-6-oxabicyclo[3.2.0]heptane-2,7-dione?
The InChIKey is YBIROPSXGJWWTP-CVEARBPZSA-N. The full InChI is InChI=1S/C16H18O3/c1-2-3-10-15-13(17)9-11-16(15,19-14(15)18)12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3/t15-,16+/m1/s1.
What are the key properties of (1R,5S)-1-butyl-5-phenyl-6-oxabicyclo[3.2.0]heptane-2,7-dione?
(1R,5S)-1-butyl-5-phenyl-6-oxabicyclo[3.2.0]heptane-2,7-dione has a molecular weight of 258.32 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-1-butyl-5-phenyl-6-oxabicyclo[3.2.0]heptane-2,7-dione is sourced from PubChem (CID 101035013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).