(Z,5R,8S)-2,2,6-trimethyl-8-methylsulfonyl-5-phenylmethoxynon-6-en-3-one

C20H30O4S — CID 101123079

IUPAC(Z,5R,8S)-2,2,6-trimethyl-8-methylsulfonyl-5-phenylmethoxynon-6-en-3-one
SMILESC/C(=C/[C@H](C)S(C)(=O)=O)[C@@H](CC(=O)C(C)(C)C)OCc1ccccc1
InChIInChI=1S/C20H30O4S/c1-15(12-16(2)25(6,22)23)18(13-19(21)20(3,4)5)24-14-17-10-8-7-9-11-17/h7-12,16,18H,13-14H2,1-6H3/b15-12-/t16-,18+/m0/s1
InChIKeyGZJTVSWVXPAVSJ-SKHUITFRSA-N
MW366.52 g/mol
LogP3.96
Rot. Bonds8

About (Z,5R,8S)-2,2,6-trimethyl-8-methylsulfonyl-5-phenylmethoxynon-6-en-3-one

(Z,5R,8S)-2,2,6-trimethyl-8-methylsulfonyl-5-phenylmethoxynon-6-en-3-one (PubChem CID 101123079) has the molecular formula C20H30O4S and a molecular weight of 366.52 g/mol. Its IUPAC name is (Z,5R,8S)-2,2,6-trimethyl-8-methylsulfonyl-5-phenylmethoxynon-6-en-3-one.

Molecular Properties

Compound Name(Z,5R,8S)-2,2,6-trimethyl-8-methylsulfonyl-5-phenylmethoxynon-6-en-3-one
PubChem CID101123079
Molecular FormulaC20H30O4S
Molecular Weight366.52 g/mol
Exact Mass366.19
IUPAC Name(Z,5R,8S)-2,2,6-trimethyl-8-methylsulfonyl-5-phenylmethoxynon-6-en-3-one
SMILESC/C(=C/[C@H](C)S(C)(=O)=O)[C@@H](CC(=O)C(C)(C)C)OCc1ccccc1
InChIInChI=1S/C20H30O4S/c1-15(12-16(2)25(6,22)23)18(13-19(21)20(3,4)5)24-14-17-10-8-7-9-11-17/h7-12,16,18H,13-14H2,1-6H3/b15-12-/t16-,18+/m0/s1
InChIKeyGZJTVSWVXPAVSJ-SKHUITFRSA-N
XLogP3.96
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.52
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z,5R,8S)-2,2,6-trimethyl-8-methylsulfonyl-5-phenylmethoxynon-6-en-3-one?
The IUPAC name of (Z,5R,8S)-2,2,6-trimethyl-8-methylsulfonyl-5-phenylmethoxynon-6-en-3-one (CID 101123079) is (Z,5R,8S)-2,2,6-trimethyl-8-methylsulfonyl-5-phenylmethoxynon-6-en-3-one.
What is the SMILES notation for (Z,5R,8S)-2,2,6-trimethyl-8-methylsulfonyl-5-phenylmethoxynon-6-en-3-one?
The canonical SMILES for (Z,5R,8S)-2,2,6-trimethyl-8-methylsulfonyl-5-phenylmethoxynon-6-en-3-one is C/C(=C/[C@H](C)S(C)(=O)=O)[C@@H](CC(=O)C(C)(C)C)OCc1ccccc1.
What is the InChIKey of (Z,5R,8S)-2,2,6-trimethyl-8-methylsulfonyl-5-phenylmethoxynon-6-en-3-one?
The InChIKey is GZJTVSWVXPAVSJ-SKHUITFRSA-N. The full InChI is InChI=1S/C20H30O4S/c1-15(12-16(2)25(6,22)23)18(13-19(21)20(3,4)5)24-14-17-10-8-7-9-11-17/h7-12,16,18H,13-14H2,1-6H3/b15-12-/t16-,18+/m0/s1.
What are the key properties of (Z,5R,8S)-2,2,6-trimethyl-8-methylsulfonyl-5-phenylmethoxynon-6-en-3-one?
(Z,5R,8S)-2,2,6-trimethyl-8-methylsulfonyl-5-phenylmethoxynon-6-en-3-one has a molecular weight of 366.52 g/mol, XLogP of 3.96, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,5R,8S)-2,2,6-trimethyl-8-methylsulfonyl-5-phenylmethoxynon-6-en-3-one is sourced from PubChem (CID 101123079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).