2-[(1R,3S)-1,3-dimethyl-2-methylidenecyclohexyl]-2-[(E)-2-methyl-4-(2,3,5,6-tetramethoxyphenyl)but-2-enyl]-1,3-dithiane

C28H42O4S2 — CID 11799749

IUPAC2-[(1R,3S)-1,3-dimethyl-2-methylidenecyclohexyl]-2-[(E)-2-methyl-4-(2,3,5,6-tetramethoxyphenyl)but-2-enyl]-1,3-dithiane
SMILESC=C1[C@@H](C)CCC[C@@]1(C)C1(C/C(C)=C/Cc2c(OC)c(OC)cc(OC)c2OC)SCCCS1
InChIInChI=1S/C28H42O4S2/c1-19(12-13-22-25(31-7)23(29-5)17-24(30-6)26(22)32-8)18-28(33-15-10-16-34-28)27(4)14-9-11-20(2)21(27)3/h12,17,20H,3,9-11,13-16,18H2,1-2,4-8H3/b19-12+/t20-,27+/m0/s1
InChIKeyVEIDFPFCUQHVAO-SADCYNGESA-N
MW506.77 g/mol
LogP7.55
Rot. Bonds9

About 2-[(1R,3S)-1,3-dimethyl-2-methylidenecyclohexyl]-2-[(E)-2-methyl-4-(2,3,5,6-tetramethoxyphenyl)but-2-enyl]-1,3-dithiane

2-[(1R,3S)-1,3-dimethyl-2-methylidenecyclohexyl]-2-[(E)-2-methyl-4-(2,3,5,6-tetramethoxyphenyl)but-2-enyl]-1,3-dithiane (PubChem CID 11799749) has the molecular formula C28H42O4S2 and a molecular weight of 506.77 g/mol. Its IUPAC name is 2-[(1R,3S)-1,3-dimethyl-2-methylidenecyclohexyl]-2-[(E)-2-methyl-4-(2,3,5,6-tetramethoxyphenyl)but-2-enyl]-1,3-dithiane.

Molecular Properties

Compound Name2-[(1R,3S)-1,3-dimethyl-2-methylidenecyclohexyl]-2-[(E)-2-methyl-4-(2,3,5,6-tetramethoxyphenyl)but-2-enyl]-1,3-dithiane
PubChem CID11799749
Molecular FormulaC28H42O4S2
Molecular Weight506.77 g/mol
Exact Mass506.25
IUPAC Name2-[(1R,3S)-1,3-dimethyl-2-methylidenecyclohexyl]-2-[(E)-2-methyl-4-(2,3,5,6-tetramethoxyphenyl)but-2-enyl]-1,3-dithiane
SMILESC=C1[C@@H](C)CCC[C@@]1(C)C1(C/C(C)=C/Cc2c(OC)c(OC)cc(OC)c2OC)SCCCS1
InChIInChI=1S/C28H42O4S2/c1-19(12-13-22-25(31-7)23(29-5)17-24(30-6)26(22)32-8)18-28(33-15-10-16-34-28)27(4)14-9-11-20(2)21(27)3/h12,17,20H,3,9-11,13-16,18H2,1-2,4-8H3/b19-12+/t20-,27+/m0/s1
InChIKeyVEIDFPFCUQHVAO-SADCYNGESA-N
XLogP7.55
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.77
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[(1R,3S)-1,3-dimethyl-2-methylidenecyclohexyl]-2-[(E)-2-methyl-4-(2,3,5,6-tetramethoxyphenyl)but-2-enyl]-1,3-dithiane?
The IUPAC name of 2-[(1R,3S)-1,3-dimethyl-2-methylidenecyclohexyl]-2-[(E)-2-methyl-4-(2,3,5,6-tetramethoxyphenyl)but-2-enyl]-1,3-dithiane (CID 11799749) is 2-[(1R,3S)-1,3-dimethyl-2-methylidenecyclohexyl]-2-[(E)-2-methyl-4-(2,3,5,6-tetramethoxyphenyl)but-2-enyl]-1,3-dithiane.
What is the SMILES notation for 2-[(1R,3S)-1,3-dimethyl-2-methylidenecyclohexyl]-2-[(E)-2-methyl-4-(2,3,5,6-tetramethoxyphenyl)but-2-enyl]-1,3-dithiane?
The canonical SMILES for 2-[(1R,3S)-1,3-dimethyl-2-methylidenecyclohexyl]-2-[(E)-2-methyl-4-(2,3,5,6-tetramethoxyphenyl)but-2-enyl]-1,3-dithiane is C=C1[C@@H](C)CCC[C@@]1(C)C1(C/C(C)=C/Cc2c(OC)c(OC)cc(OC)c2OC)SCCCS1.
What is the InChIKey of 2-[(1R,3S)-1,3-dimethyl-2-methylidenecyclohexyl]-2-[(E)-2-methyl-4-(2,3,5,6-tetramethoxyphenyl)but-2-enyl]-1,3-dithiane?
The InChIKey is VEIDFPFCUQHVAO-SADCYNGESA-N. The full InChI is InChI=1S/C28H42O4S2/c1-19(12-13-22-25(31-7)23(29-5)17-24(30-6)26(22)32-8)18-28(33-15-10-16-34-28)27(4)14-9-11-20(2)21(27)3/h12,17,20H,3,9-11,13-16,18H2,1-2,4-8H3/b19-12+/t20-,27+/m0/s1.
What are the key properties of 2-[(1R,3S)-1,3-dimethyl-2-methylidenecyclohexyl]-2-[(E)-2-methyl-4-(2,3,5,6-tetramethoxyphenyl)but-2-enyl]-1,3-dithiane?
2-[(1R,3S)-1,3-dimethyl-2-methylidenecyclohexyl]-2-[(E)-2-methyl-4-(2,3,5,6-tetramethoxyphenyl)but-2-enyl]-1,3-dithiane has a molecular weight of 506.77 g/mol, XLogP of 7.55, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S)-1,3-dimethyl-2-methylidenecyclohexyl]-2-[(E)-2-methyl-4-(2,3,5,6-tetramethoxyphenyl)but-2-enyl]-1,3-dithiane is sourced from PubChem (CID 11799749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).