(Z,5S,8R)-2,2,6-trimethyl-8-methylsulfonyl-5-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]non-6-en-3-one

C30H50O4S — CID 11730883

IUPAC(Z,5S,8R)-2,2,6-trimethyl-8-methylsulfonyl-5-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]non-6-en-3-one
SMILESC/C(=C/[C@@H](C)S(C)(=O)=O)[C@H](CC(=O)C(C)(C)C)O[C@@H](C)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C30H50O4S/c1-18(2)24-15-25(19(3)4)29(26(16-24)20(5)6)23(9)34-27(17-28(31)30(10,11)12)21(7)14-22(8)35(13,32)33/h14-16,18-20,22-23,27H,17H2,1-13H3/b21-14-/t22-,23+,27+/m1/s1
InChIKeyQJTXTGNMIPVKAM-FDFIRSDTSA-N
MW506.79 g/mol
LogP7.89
Rot. Bonds11

About (Z,5S,8R)-2,2,6-trimethyl-8-methylsulfonyl-5-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]non-6-en-3-one

(Z,5S,8R)-2,2,6-trimethyl-8-methylsulfonyl-5-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]non-6-en-3-one (PubChem CID 11730883) has the molecular formula C30H50O4S and a molecular weight of 506.79 g/mol. Its IUPAC name is (Z,5S,8R)-2,2,6-trimethyl-8-methylsulfonyl-5-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]non-6-en-3-one.

Molecular Properties

Compound Name(Z,5S,8R)-2,2,6-trimethyl-8-methylsulfonyl-5-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]non-6-en-3-one
PubChem CID11730883
Molecular FormulaC30H50O4S
Molecular Weight506.79 g/mol
Exact Mass506.34
IUPAC Name(Z,5S,8R)-2,2,6-trimethyl-8-methylsulfonyl-5-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]non-6-en-3-one
SMILESC/C(=C/[C@@H](C)S(C)(=O)=O)[C@H](CC(=O)C(C)(C)C)O[C@@H](C)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C30H50O4S/c1-18(2)24-15-25(19(3)4)29(26(16-24)20(5)6)23(9)34-27(17-28(31)30(10,11)12)21(7)14-22(8)35(13,32)33/h14-16,18-20,22-23,27H,17H2,1-13H3/b21-14-/t22-,23+,27+/m1/s1
InChIKeyQJTXTGNMIPVKAM-FDFIRSDTSA-N
XLogP7.89
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.79
LogP ≤ 57.89
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,5S,8R)-2,2,6-trimethyl-8-methylsulfonyl-5-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]non-6-en-3-one?
The IUPAC name of (Z,5S,8R)-2,2,6-trimethyl-8-methylsulfonyl-5-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]non-6-en-3-one (CID 11730883) is (Z,5S,8R)-2,2,6-trimethyl-8-methylsulfonyl-5-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]non-6-en-3-one.
What is the SMILES notation for (Z,5S,8R)-2,2,6-trimethyl-8-methylsulfonyl-5-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]non-6-en-3-one?
The canonical SMILES for (Z,5S,8R)-2,2,6-trimethyl-8-methylsulfonyl-5-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]non-6-en-3-one is C/C(=C/[C@@H](C)S(C)(=O)=O)[C@H](CC(=O)C(C)(C)C)O[C@@H](C)c1c(C(C)C)cc(C(C)C)cc1C(C)C.
What is the InChIKey of (Z,5S,8R)-2,2,6-trimethyl-8-methylsulfonyl-5-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]non-6-en-3-one?
The InChIKey is QJTXTGNMIPVKAM-FDFIRSDTSA-N. The full InChI is InChI=1S/C30H50O4S/c1-18(2)24-15-25(19(3)4)29(26(16-24)20(5)6)23(9)34-27(17-28(31)30(10,11)12)21(7)14-22(8)35(13,32)33/h14-16,18-20,22-23,27H,17H2,1-13H3/b21-14-/t22-,23+,27+/m1/s1.
What are the key properties of (Z,5S,8R)-2,2,6-trimethyl-8-methylsulfonyl-5-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]non-6-en-3-one?
(Z,5S,8R)-2,2,6-trimethyl-8-methylsulfonyl-5-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]non-6-en-3-one has a molecular weight of 506.79 g/mol, XLogP of 7.89, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,5S,8R)-2,2,6-trimethyl-8-methylsulfonyl-5-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]non-6-en-3-one is sourced from PubChem (CID 11730883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).