2-[[(1R)-1-[(4E)-4-(2-cyclohexylideneethylidene)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethyl]sulfanylmethyl]-2-ethyloxirane;ethane-1,2-diol;methanol

C28H48O4S — CID 143287026

IUPAC2-[[(1R)-1-[(4E)-4-(2-cyclohexylideneethylidene)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethyl]sulfanylmethyl]-2-ethyloxirane;ethane-1,2-diol;methanol
SMILESCCC1(CS[C@H](C)C2=CCC3/C(=C/C=C4CCCCC4)CCCC23C)CO1.CO.OCCO
InChIInChI=1S/C25H38OS.C2H6O2.CH4O/c1-4-25(17-26-25)18-27-19(2)22-14-15-23-21(11-8-16-24(22,23)3)13-12-20-9-6-5-7-10-20;3-1-2-4;1-2/h12-14,19,23H,4-11,15-18H2,1-3H3;3-4H,1-2H2;2H,1H3/b21-13+;;/t19-,23?,24?,25?;;/m1../s1
InChIKeyWFZMRDKZQKSJLL-IQKKZEBNSA-N
MW480.76 g/mol
LogP5.82
Rot. Bonds7

About 2-[[(1R)-1-[(4E)-4-(2-cyclohexylideneethylidene)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethyl]sulfanylmethyl]-2-ethyloxirane;ethane-1,2-diol;methanol

2-[[(1R)-1-[(4E)-4-(2-cyclohexylideneethylidene)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethyl]sulfanylmethyl]-2-ethyloxirane;ethane-1,2-diol;methanol (PubChem CID 143287026) has the molecular formula C28H48O4S and a molecular weight of 480.76 g/mol. Its IUPAC name is 2-[[(1R)-1-[(4E)-4-(2-cyclohexylideneethylidene)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethyl]sulfanylmethyl]-2-ethyloxirane;ethane-1,2-diol;methanol.

Molecular Properties

Compound Name2-[[(1R)-1-[(4E)-4-(2-cyclohexylideneethylidene)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethyl]sulfanylmethyl]-2-ethyloxirane;ethane-1,2-diol;methanol
PubChem CID143287026
Molecular FormulaC28H48O4S
Molecular Weight480.76 g/mol
Exact Mass480.33
IUPAC Name2-[[(1R)-1-[(4E)-4-(2-cyclohexylideneethylidene)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethyl]sulfanylmethyl]-2-ethyloxirane;ethane-1,2-diol;methanol
SMILESCCC1(CS[C@H](C)C2=CCC3/C(=C/C=C4CCCCC4)CCCC23C)CO1.CO.OCCO
InChIInChI=1S/C25H38OS.C2H6O2.CH4O/c1-4-25(17-26-25)18-27-19(2)22-14-15-23-21(11-8-16-24(22,23)3)13-12-20-9-6-5-7-10-20;3-1-2-4;1-2/h12-14,19,23H,4-11,15-18H2,1-3H3;3-4H,1-2H2;2H,1H3/b21-13+;;/t19-,23?,24?,25?;;/m1../s1
InChIKeyWFZMRDKZQKSJLL-IQKKZEBNSA-N
XLogP5.82
TPSA73.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.76
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[(4E)-4-(2-cyclohexylideneethylidene)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethyl]sulfanylmethyl]-2-ethyloxirane;ethane-1,2-diol;methanol?
The IUPAC name of 2-[[(1R)-1-[(4E)-4-(2-cyclohexylideneethylidene)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethyl]sulfanylmethyl]-2-ethyloxirane;ethane-1,2-diol;methanol (CID 143287026) is 2-[[(1R)-1-[(4E)-4-(2-cyclohexylideneethylidene)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethyl]sulfanylmethyl]-2-ethyloxirane;ethane-1,2-diol;methanol.
What is the SMILES notation for 2-[[(1R)-1-[(4E)-4-(2-cyclohexylideneethylidene)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethyl]sulfanylmethyl]-2-ethyloxirane;ethane-1,2-diol;methanol?
The canonical SMILES for 2-[[(1R)-1-[(4E)-4-(2-cyclohexylideneethylidene)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethyl]sulfanylmethyl]-2-ethyloxirane;ethane-1,2-diol;methanol is CCC1(CS[C@H](C)C2=CCC3/C(=C/C=C4CCCCC4)CCCC23C)CO1.CO.OCCO.
What is the InChIKey of 2-[[(1R)-1-[(4E)-4-(2-cyclohexylideneethylidene)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethyl]sulfanylmethyl]-2-ethyloxirane;ethane-1,2-diol;methanol?
The InChIKey is WFZMRDKZQKSJLL-IQKKZEBNSA-N. The full InChI is InChI=1S/C25H38OS.C2H6O2.CH4O/c1-4-25(17-26-25)18-27-19(2)22-14-15-23-21(11-8-16-24(22,23)3)13-12-20-9-6-5-7-10-20;3-1-2-4;1-2/h12-14,19,23H,4-11,15-18H2,1-3H3;3-4H,1-2H2;2H,1H3/b21-13+;;/t19-,23?,24?,25?;;/m1../s1.
What are the key properties of 2-[[(1R)-1-[(4E)-4-(2-cyclohexylideneethylidene)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethyl]sulfanylmethyl]-2-ethyloxirane;ethane-1,2-diol;methanol?
2-[[(1R)-1-[(4E)-4-(2-cyclohexylideneethylidene)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethyl]sulfanylmethyl]-2-ethyloxirane;ethane-1,2-diol;methanol has a molecular weight of 480.76 g/mol, XLogP of 5.82, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-[(4E)-4-(2-cyclohexylideneethylidene)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethyl]sulfanylmethyl]-2-ethyloxirane;ethane-1,2-diol;methanol is sourced from PubChem (CID 143287026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).