(4S,5S)-4-(2-bromophenyl)-5-(2-methoxyphenyl)-3-methylideneoxolan-2-one

C18H15BrO3 — CID 166786163

IUPAC(4S,5S)-4-(2-bromophenyl)-5-(2-methoxyphenyl)-3-methylideneoxolan-2-one
SMILESC=C1C(=O)O[C@H](c2ccccc2OC)[C@@H]1c1ccccc1Br
InChIInChI=1S/C18H15BrO3/c1-11-16(12-7-3-5-9-14(12)19)17(22-18(11)20)13-8-4-6-10-15(13)21-2/h3-10,16-17H,1H2,2H3/t16-,17+/m0/s1
InChIKeyNSGVAXVEVOENQX-DLBZAZTESA-N
MW359.22 g/mol
LogP4.40
Rot. Bonds3

About (4S,5S)-4-(2-bromophenyl)-5-(2-methoxyphenyl)-3-methylideneoxolan-2-one

(4S,5S)-4-(2-bromophenyl)-5-(2-methoxyphenyl)-3-methylideneoxolan-2-one (PubChem CID 166786163) has the molecular formula C18H15BrO3 and a molecular weight of 359.22 g/mol. Its IUPAC name is (4S,5S)-4-(2-bromophenyl)-5-(2-methoxyphenyl)-3-methylideneoxolan-2-one.

Molecular Properties

Compound Name(4S,5S)-4-(2-bromophenyl)-5-(2-methoxyphenyl)-3-methylideneoxolan-2-one
PubChem CID166786163
Molecular FormulaC18H15BrO3
Molecular Weight359.22 g/mol
Exact Mass358.02
IUPAC Name(4S,5S)-4-(2-bromophenyl)-5-(2-methoxyphenyl)-3-methylideneoxolan-2-one
SMILESC=C1C(=O)O[C@H](c2ccccc2OC)[C@@H]1c1ccccc1Br
InChIInChI=1S/C18H15BrO3/c1-11-16(12-7-3-5-9-14(12)19)17(22-18(11)20)13-8-4-6-10-15(13)21-2/h3-10,16-17H,1H2,2H3/t16-,17+/m0/s1
InChIKeyNSGVAXVEVOENQX-DLBZAZTESA-N
XLogP4.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 54.40
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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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-(2-bromophenyl)-5-(2-methoxyphenyl)-3-methylideneoxolan-2-one?
The IUPAC name of (4S,5S)-4-(2-bromophenyl)-5-(2-methoxyphenyl)-3-methylideneoxolan-2-one (CID 166786163) is (4S,5S)-4-(2-bromophenyl)-5-(2-methoxyphenyl)-3-methylideneoxolan-2-one.
What is the SMILES notation for (4S,5S)-4-(2-bromophenyl)-5-(2-methoxyphenyl)-3-methylideneoxolan-2-one?
The canonical SMILES for (4S,5S)-4-(2-bromophenyl)-5-(2-methoxyphenyl)-3-methylideneoxolan-2-one is C=C1C(=O)O[C@H](c2ccccc2OC)[C@@H]1c1ccccc1Br.
What is the InChIKey of (4S,5S)-4-(2-bromophenyl)-5-(2-methoxyphenyl)-3-methylideneoxolan-2-one?
The InChIKey is NSGVAXVEVOENQX-DLBZAZTESA-N. The full InChI is InChI=1S/C18H15BrO3/c1-11-16(12-7-3-5-9-14(12)19)17(22-18(11)20)13-8-4-6-10-15(13)21-2/h3-10,16-17H,1H2,2H3/t16-,17+/m0/s1.
What are the key properties of (4S,5S)-4-(2-bromophenyl)-5-(2-methoxyphenyl)-3-methylideneoxolan-2-one?
(4S,5S)-4-(2-bromophenyl)-5-(2-methoxyphenyl)-3-methylideneoxolan-2-one has a molecular weight of 359.22 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-(2-bromophenyl)-5-(2-methoxyphenyl)-3-methylideneoxolan-2-one is sourced from PubChem (CID 166786163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).