1-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-one

C24H34O4S — CID 158595931

IUPAC1-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-one
SMILESC=C(C)C(=C)C(=O)C[C@@H]1O[C@H](C[C@H](C)CC)[C@H](C)[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C24H34O4S/c1-7-17(4)13-23-19(6)21(15-29(26,27)20-11-9-8-10-12-20)24(28-23)14-22(25)18(5)16(2)3/h8-12,17,19,21,23-24H,2,5,7,13-15H2,1,3-4,6H3/t17-,19-,21-,23-,24+/m1/s1
InChIKeyATHKKJLVCWWGFY-XXHXRFKQSA-N
MW418.60 g/mol
LogP5.01
Rot. Bonds10

About 1-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-one

1-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-one (PubChem CID 158595931) has the molecular formula C24H34O4S and a molecular weight of 418.60 g/mol. Its IUPAC name is 1-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-one.

Molecular Properties

Compound Name1-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-one
PubChem CID158595931
Molecular FormulaC24H34O4S
Molecular Weight418.60 g/mol
Exact Mass418.22
IUPAC Name1-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-one
SMILESC=C(C)C(=C)C(=O)C[C@@H]1O[C@H](C[C@H](C)CC)[C@H](C)[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C24H34O4S/c1-7-17(4)13-23-19(6)21(15-29(26,27)20-11-9-8-10-12-20)24(28-23)14-22(25)18(5)16(2)3/h8-12,17,19,21,23-24H,2,5,7,13-15H2,1,3-4,6H3/t17-,19-,21-,23-,24+/m1/s1
InChIKeyATHKKJLVCWWGFY-XXHXRFKQSA-N
XLogP5.01
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.60
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-one?
The IUPAC name of 1-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-one (CID 158595931) is 1-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-one.
What is the SMILES notation for 1-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-one?
The canonical SMILES for 1-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-one is C=C(C)C(=C)C(=O)C[C@@H]1O[C@H](C[C@H](C)CC)[C@H](C)[C@H]1CS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-one?
The InChIKey is ATHKKJLVCWWGFY-XXHXRFKQSA-N. The full InChI is InChI=1S/C24H34O4S/c1-7-17(4)13-23-19(6)21(15-29(26,27)20-11-9-8-10-12-20)24(28-23)14-22(25)18(5)16(2)3/h8-12,17,19,21,23-24H,2,5,7,13-15H2,1,3-4,6H3/t17-,19-,21-,23-,24+/m1/s1.
What are the key properties of 1-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-one?
1-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-one has a molecular weight of 418.60 g/mol, XLogP of 5.01, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-one is sourced from PubChem (CID 158595931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).