(2S)-2-[(Z,1S,4R)-2-methyl-4-methylsulfonyl-1-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pent-2-enyl]cyclohexan-1-one

C30H48O4S — CID 12037783

IUPAC(2S)-2-[(Z,1S,4R)-2-methyl-4-methylsulfonyl-1-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pent-2-enyl]cyclohexan-1-one
SMILESC/C(=C/[C@@H](C)S(C)(=O)=O)[C@@H](O[C@@H](C)c1c(C(C)C)cc(C(C)C)cc1C(C)C)[C@@H]1CCCCC1=O
InChIInChI=1S/C30H48O4S/c1-18(2)24-16-26(19(3)4)29(27(17-24)20(5)6)23(9)34-30(25-13-11-12-14-28(25)31)21(7)15-22(8)35(10,32)33/h15-20,22-23,25,30H,11-14H2,1-10H3/b21-15-/t22-,23+,25-,30-/m1/s1
InChIKeyDHKGJYGDMXYBGQ-HAPULCRVSA-N
MW504.78 g/mol
LogP7.64
Rot. Bonds10

About (2S)-2-[(Z,1S,4R)-2-methyl-4-methylsulfonyl-1-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pent-2-enyl]cyclohexan-1-one

(2S)-2-[(Z,1S,4R)-2-methyl-4-methylsulfonyl-1-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pent-2-enyl]cyclohexan-1-one (PubChem CID 12037783) has the molecular formula C30H48O4S and a molecular weight of 504.78 g/mol. Its IUPAC name is (2S)-2-[(Z,1S,4R)-2-methyl-4-methylsulfonyl-1-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pent-2-enyl]cyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-[(Z,1S,4R)-2-methyl-4-methylsulfonyl-1-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pent-2-enyl]cyclohexan-1-one
PubChem CID12037783
Molecular FormulaC30H48O4S
Molecular Weight504.78 g/mol
Exact Mass504.33
IUPAC Name(2S)-2-[(Z,1S,4R)-2-methyl-4-methylsulfonyl-1-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pent-2-enyl]cyclohexan-1-one
SMILESC/C(=C/[C@@H](C)S(C)(=O)=O)[C@@H](O[C@@H](C)c1c(C(C)C)cc(C(C)C)cc1C(C)C)[C@@H]1CCCCC1=O
InChIInChI=1S/C30H48O4S/c1-18(2)24-16-26(19(3)4)29(27(17-24)20(5)6)23(9)34-30(25-13-11-12-14-28(25)31)21(7)15-22(8)35(10,32)33/h15-20,22-23,25,30H,11-14H2,1-10H3/b21-15-/t22-,23+,25-,30-/m1/s1
InChIKeyDHKGJYGDMXYBGQ-HAPULCRVSA-N
XLogP7.64
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.78
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-[(Z,1S,4R)-2-methyl-4-methylsulfonyl-1-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pent-2-enyl]cyclohexan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(Z,1S,4R)-2-methyl-4-methylsulfonyl-1-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pent-2-enyl]cyclohexan-1-one?
The IUPAC name of (2S)-2-[(Z,1S,4R)-2-methyl-4-methylsulfonyl-1-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pent-2-enyl]cyclohexan-1-one (CID 12037783) is (2S)-2-[(Z,1S,4R)-2-methyl-4-methylsulfonyl-1-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pent-2-enyl]cyclohexan-1-one.
What is the SMILES notation for (2S)-2-[(Z,1S,4R)-2-methyl-4-methylsulfonyl-1-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pent-2-enyl]cyclohexan-1-one?
The canonical SMILES for (2S)-2-[(Z,1S,4R)-2-methyl-4-methylsulfonyl-1-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pent-2-enyl]cyclohexan-1-one is C/C(=C/[C@@H](C)S(C)(=O)=O)[C@@H](O[C@@H](C)c1c(C(C)C)cc(C(C)C)cc1C(C)C)[C@@H]1CCCCC1=O.
What is the InChIKey of (2S)-2-[(Z,1S,4R)-2-methyl-4-methylsulfonyl-1-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pent-2-enyl]cyclohexan-1-one?
The InChIKey is DHKGJYGDMXYBGQ-HAPULCRVSA-N. The full InChI is InChI=1S/C30H48O4S/c1-18(2)24-16-26(19(3)4)29(27(17-24)20(5)6)23(9)34-30(25-13-11-12-14-28(25)31)21(7)15-22(8)35(10,32)33/h15-20,22-23,25,30H,11-14H2,1-10H3/b21-15-/t22-,23+,25-,30-/m1/s1.
What are the key properties of (2S)-2-[(Z,1S,4R)-2-methyl-4-methylsulfonyl-1-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pent-2-enyl]cyclohexan-1-one?
(2S)-2-[(Z,1S,4R)-2-methyl-4-methylsulfonyl-1-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pent-2-enyl]cyclohexan-1-one has a molecular weight of 504.78 g/mol, XLogP of 7.64, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(Z,1S,4R)-2-methyl-4-methylsulfonyl-1-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pent-2-enyl]cyclohexan-1-one is sourced from PubChem (CID 12037783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).