3-[4-[(E,4R,5S)-5-hydroxy-4-methylhex-1-enyl]phenyl]sulfanyl-5,5-dimethyloxolan-2-one

C19H26O3S — CID 58883204

IUPAC3-[4-[(E,4R,5S)-5-hydroxy-4-methylhex-1-enyl]phenyl]sulfanyl-5,5-dimethyloxolan-2-one
SMILESC[C@H](O)[C@H](C)C/C=C/c1ccc(SC2CC(C)(C)OC2=O)cc1
InChIInChI=1S/C19H26O3S/c1-13(14(2)20)6-5-7-15-8-10-16(11-9-15)23-17-12-19(3,4)22-18(17)21/h5,7-11,13-14,17,20H,6,12H2,1-4H3/b7-5+/t13-,14+,17?/m1/s1
InChIKeyINWMZLKNYOLXRJ-VFLLJJNHSA-N
MW334.48 g/mol
LogP4.29
Rot. Bonds6

About 3-[4-[(E,4R,5S)-5-hydroxy-4-methylhex-1-enyl]phenyl]sulfanyl-5,5-dimethyloxolan-2-one

3-[4-[(E,4R,5S)-5-hydroxy-4-methylhex-1-enyl]phenyl]sulfanyl-5,5-dimethyloxolan-2-one (PubChem CID 58883204) has the molecular formula C19H26O3S and a molecular weight of 334.48 g/mol. Its IUPAC name is 3-[4-[(E,4R,5S)-5-hydroxy-4-methylhex-1-enyl]phenyl]sulfanyl-5,5-dimethyloxolan-2-one.

Molecular Properties

Compound Name3-[4-[(E,4R,5S)-5-hydroxy-4-methylhex-1-enyl]phenyl]sulfanyl-5,5-dimethyloxolan-2-one
PubChem CID58883204
Molecular FormulaC19H26O3S
Molecular Weight334.48 g/mol
Exact Mass334.16
IUPAC Name3-[4-[(E,4R,5S)-5-hydroxy-4-methylhex-1-enyl]phenyl]sulfanyl-5,5-dimethyloxolan-2-one
SMILESC[C@H](O)[C@H](C)C/C=C/c1ccc(SC2CC(C)(C)OC2=O)cc1
InChIInChI=1S/C19H26O3S/c1-13(14(2)20)6-5-7-15-8-10-16(11-9-15)23-17-12-19(3,4)22-18(17)21/h5,7-11,13-14,17,20H,6,12H2,1-4H3/b7-5+/t13-,14+,17?/m1/s1
InChIKeyINWMZLKNYOLXRJ-VFLLJJNHSA-N
XLogP4.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.48
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E,4R,5S)-5-hydroxy-4-methylhex-1-enyl]phenyl]sulfanyl-5,5-dimethyloxolan-2-one?
The IUPAC name of 3-[4-[(E,4R,5S)-5-hydroxy-4-methylhex-1-enyl]phenyl]sulfanyl-5,5-dimethyloxolan-2-one (CID 58883204) is 3-[4-[(E,4R,5S)-5-hydroxy-4-methylhex-1-enyl]phenyl]sulfanyl-5,5-dimethyloxolan-2-one.
What is the SMILES notation for 3-[4-[(E,4R,5S)-5-hydroxy-4-methylhex-1-enyl]phenyl]sulfanyl-5,5-dimethyloxolan-2-one?
The canonical SMILES for 3-[4-[(E,4R,5S)-5-hydroxy-4-methylhex-1-enyl]phenyl]sulfanyl-5,5-dimethyloxolan-2-one is C[C@H](O)[C@H](C)C/C=C/c1ccc(SC2CC(C)(C)OC2=O)cc1.
What is the InChIKey of 3-[4-[(E,4R,5S)-5-hydroxy-4-methylhex-1-enyl]phenyl]sulfanyl-5,5-dimethyloxolan-2-one?
The InChIKey is INWMZLKNYOLXRJ-VFLLJJNHSA-N. The full InChI is InChI=1S/C19H26O3S/c1-13(14(2)20)6-5-7-15-8-10-16(11-9-15)23-17-12-19(3,4)22-18(17)21/h5,7-11,13-14,17,20H,6,12H2,1-4H3/b7-5+/t13-,14+,17?/m1/s1.
What are the key properties of 3-[4-[(E,4R,5S)-5-hydroxy-4-methylhex-1-enyl]phenyl]sulfanyl-5,5-dimethyloxolan-2-one?
3-[4-[(E,4R,5S)-5-hydroxy-4-methylhex-1-enyl]phenyl]sulfanyl-5,5-dimethyloxolan-2-one has a molecular weight of 334.48 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E,4R,5S)-5-hydroxy-4-methylhex-1-enyl]phenyl]sulfanyl-5,5-dimethyloxolan-2-one is sourced from PubChem (CID 58883204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).