(3R,4S)-4-butyl-3-phenyloxolan-2-one

C14H18O2 — CID 12063781

IUPAC(3R,4S)-4-butyl-3-phenyloxolan-2-one
SMILESCCCC[C@@H]1COC(=O)[C@H]1c1ccccc1
InChIInChI=1S/C14H18O2/c1-2-3-7-12-10-16-14(15)13(12)11-8-5-4-6-9-11/h4-6,8-9,12-13H,2-3,7,10H2,1H3/t12-,13+/m1/s1
InChIKeyPFHNRSCZCBCTHH-OLZOCXBDSA-N
MW218.30 g/mol
LogP3.13
Rot. Bonds4

About (3R,4S)-4-butyl-3-phenyloxolan-2-one

(3R,4S)-4-butyl-3-phenyloxolan-2-one (PubChem CID 12063781) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is (3R,4S)-4-butyl-3-phenyloxolan-2-one.

Molecular Properties

Compound Name(3R,4S)-4-butyl-3-phenyloxolan-2-one
PubChem CID12063781
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name(3R,4S)-4-butyl-3-phenyloxolan-2-one
SMILESCCCC[C@@H]1COC(=O)[C@H]1c1ccccc1
InChIInChI=1S/C14H18O2/c1-2-3-7-12-10-16-14(15)13(12)11-8-5-4-6-9-11/h4-6,8-9,12-13H,2-3,7,10H2,1H3/t12-,13+/m1/s1
InChIKeyPFHNRSCZCBCTHH-OLZOCXBDSA-N
XLogP3.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4R)-4-pentyl-3-phenyloxolan-2-one
CID 102094914
4-(anilinomethyl)-3-phenyloxolan-2-one
CID 70007773
(3S,4R)-4-(methoxymethoxymethyl)-3-phenyloxolan-2-one
CID 11413679
(3R,5R)-5-butyl-3-phenyloxolan-2-one
CID 14968658
(3R,4R)-4-pentyl-3-phenyl-6-(trichloromethyl)-3,4-dihydropyran-2-one
CID 134951603
cis-(3R,4S)-3-butyl-2,2-dimethyl-4-phenylcyclobutan-1-one
CID 10889734
(3S)-3-butyloxetan-2-one
CID 11491937
(2-butylcyclopentyl)benzene
CID 20616758
(4S)-3-butyl-4-phenyl-1,3-oxazolidin-2-one
CID 134941159
3-pentyl-6-phenyloxan-2-one
CID 21247942
(4R,5S)-4,5-dibutyloxan-2-one
CID 101419586
4-benzyl-3-methyloxolan-2-one
CID 86193814

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-butyl-3-phenyloxolan-2-one?
The IUPAC name of (3R,4S)-4-butyl-3-phenyloxolan-2-one (CID 12063781) is (3R,4S)-4-butyl-3-phenyloxolan-2-one.
What is the SMILES notation for (3R,4S)-4-butyl-3-phenyloxolan-2-one?
The canonical SMILES for (3R,4S)-4-butyl-3-phenyloxolan-2-one is CCCC[C@@H]1COC(=O)[C@H]1c1ccccc1.
What is the InChIKey of (3R,4S)-4-butyl-3-phenyloxolan-2-one?
The InChIKey is PFHNRSCZCBCTHH-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H18O2/c1-2-3-7-12-10-16-14(15)13(12)11-8-5-4-6-9-11/h4-6,8-9,12-13H,2-3,7,10H2,1H3/t12-,13+/m1/s1.
What are the key properties of (3R,4S)-4-butyl-3-phenyloxolan-2-one?
(3R,4S)-4-butyl-3-phenyloxolan-2-one has a molecular weight of 218.30 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-butyl-3-phenyloxolan-2-one is sourced from PubChem (CID 12063781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).