trans-(1S,3E,5R)-3-[(2E)-2-[(1S,3aR)-1-[(1R)-1-(4-ethyl-4-hydroxyhexoxy)ethyl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-5-(hydroxymethyl)cyclohexan-1-ol

C28H48O4 — CID 11662347

IUPACtrans-(1S,3E,5R)-3-[(2E)-2-[(1S,3aR)-1-[(1R)-1-(4-ethyl-4-hydroxyhexoxy)ethyl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-5-(hydroxymethyl)cyclohexan-1-ol
SMILESCCC(O)(CC)CCCO[C@H](C)[C@H]1CC[C@H]2/C(=C/C=C3/C[C@@H](O)C[C@H](CO)C3)CCCC21
InChIInChI=1S/C28H48O4/c1-4-28(31,5-2)14-7-15-32-20(3)25-12-13-26-23(8-6-9-27(25)26)11-10-21-16-22(19-29)18-24(30)17-21/h10-11,20,22,24-27,29-31H,4-9,12-19H2,1-3H3/b21-10+,23-11+/t20-,22-,24-,25-,26+,27?/m1/s1
InChIKeyVYVRTVDGAXFZFZ-XGQZFGGCSA-N
MW448.69 g/mol
LogP5.56
Rot. Bonds10

About trans-(1S,3E,5R)-3-[(2E)-2-[(1S,3aR)-1-[(1R)-1-(4-ethyl-4-hydroxyhexoxy)ethyl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-5-(hydroxymethyl)cyclohexan-1-ol

trans-(1S,3E,5R)-3-[(2E)-2-[(1S,3aR)-1-[(1R)-1-(4-ethyl-4-hydroxyhexoxy)ethyl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-5-(hydroxymethyl)cyclohexan-1-ol (PubChem CID 11662347) has the molecular formula C28H48O4 and a molecular weight of 448.69 g/mol. Its IUPAC name is trans-(1S,3E,5R)-3-[(2E)-2-[(1S,3aR)-1-[(1R)-1-(4-ethyl-4-hydroxyhexoxy)ethyl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-5-(hydroxymethyl)cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,3E,5R)-3-[(2E)-2-[(1S,3aR)-1-[(1R)-1-(4-ethyl-4-hydroxyhexoxy)ethyl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-5-(hydroxymethyl)cyclohexan-1-ol
PubChem CID11662347
Molecular FormulaC28H48O4
Molecular Weight448.69 g/mol
Exact Mass448.36
IUPAC Nametrans-(1S,3E,5R)-3-[(2E)-2-[(1S,3aR)-1-[(1R)-1-(4-ethyl-4-hydroxyhexoxy)ethyl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-5-(hydroxymethyl)cyclohexan-1-ol
SMILESCCC(O)(CC)CCCO[C@H](C)[C@H]1CC[C@H]2/C(=C/C=C3/C[C@@H](O)C[C@H](CO)C3)CCCC21
InChIInChI=1S/C28H48O4/c1-4-28(31,5-2)14-7-15-32-20(3)25-12-13-26-23(8-6-9-27(25)26)11-10-21-16-22(19-29)18-24(30)17-21/h10-11,20,22,24-27,29-31H,4-9,12-19H2,1-3H3/b21-10+,23-11+/t20-,22-,24-,25-,26+,27?/m1/s1
InChIKeyVYVRTVDGAXFZFZ-XGQZFGGCSA-N
XLogP5.56
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.69
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze trans-(1S,3E,5R)-3-[(2E)-2-[(1S,3aR)-1-[(1R)-1-(4-ethyl-4-hydroxyhexoxy)ethyl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-5-(hydroxymethyl)cyclohexan-1-ol with MolForge

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Related Compounds

(1S,5Z)-5-[(2E)-2-[5-[(1R)-1-(4-ethyl-4-hydroxyhexoxy)ethyl]-2,6-dimethylcyclononylidene]ethylidene]-2-methyl-4-methylidenecyclohexane-1,3-diol
CID 142025446
trans-(1R,3R)-5-[(2E)-2-[(1R,3aR,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol;trans-(1R,3R)-5-[(2E)-2-[(1R,3aR,7aR)-1-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 158349685
trans-(1R,3R)-5-[2-[(3aR,7aR)-1-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 123575093
trans-(1R,3R)-5-[(2Z)-2-[(1S,3aR,7aS)-1-[(1S)-1-(2-hydroxy-2-methylpropyl)sulfanylethyl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-2-(2-hydroxyethylidene)cyclohexane-1,3-diol
CID 122388054
trans-(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1R)-1-(4-ethyl-4,6-dihydroxyhexoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 10367721
trans-(1R,3R)-5-[(2E)-2-[(7aS)-1-[(1R)-1-(3-ethyl-3-hydroxypentoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 122525234
trans-(1R,3S,5Z)-5-[(2E)-2-[1-(3,4,5,5,6,6-hexamethylheptan-2-yl)-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 59925759
trans-(1R,3R)-5-[(2E)-2-[(7aS)-1-[(1S)-1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 25099137
trans-(1R,3S,5Z)-5-[(2E)-2-[(7aR)-1a-[(1R)-1-(4-hydroxy-4-propylheptoxy)ethyl]-2,3,3a,5,6,7-hexahydro-1H-cyclopropa[i]inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 142954516
trans-(1R,3S,5Z)-5-[(2E)-2-[(1S,7aR)-1-[(2S)-1-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]propan-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 10409744
(3R)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-ethyl-3-hydroxypentyl)sulfanylethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexane-1,3-diol
CID 102175081
(3R)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethyl)cyclohexane-1,3-diol
CID 102175050

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3E,5R)-3-[(2E)-2-[(1S,3aR)-1-[(1R)-1-(4-ethyl-4-hydroxyhexoxy)ethyl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-5-(hydroxymethyl)cyclohexan-1-ol?
The IUPAC name of trans-(1S,3E,5R)-3-[(2E)-2-[(1S,3aR)-1-[(1R)-1-(4-ethyl-4-hydroxyhexoxy)ethyl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-5-(hydroxymethyl)cyclohexan-1-ol (CID 11662347) is trans-(1S,3E,5R)-3-[(2E)-2-[(1S,3aR)-1-[(1R)-1-(4-ethyl-4-hydroxyhexoxy)ethyl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-5-(hydroxymethyl)cyclohexan-1-ol.
What is the SMILES notation for trans-(1S,3E,5R)-3-[(2E)-2-[(1S,3aR)-1-[(1R)-1-(4-ethyl-4-hydroxyhexoxy)ethyl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-5-(hydroxymethyl)cyclohexan-1-ol?
The canonical SMILES for trans-(1S,3E,5R)-3-[(2E)-2-[(1S,3aR)-1-[(1R)-1-(4-ethyl-4-hydroxyhexoxy)ethyl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-5-(hydroxymethyl)cyclohexan-1-ol is CCC(O)(CC)CCCO[C@H](C)[C@H]1CC[C@H]2/C(=C/C=C3/C[C@@H](O)C[C@H](CO)C3)CCCC21.
What is the InChIKey of trans-(1S,3E,5R)-3-[(2E)-2-[(1S,3aR)-1-[(1R)-1-(4-ethyl-4-hydroxyhexoxy)ethyl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-5-(hydroxymethyl)cyclohexan-1-ol?
The InChIKey is VYVRTVDGAXFZFZ-XGQZFGGCSA-N. The full InChI is InChI=1S/C28H48O4/c1-4-28(31,5-2)14-7-15-32-20(3)25-12-13-26-23(8-6-9-27(25)26)11-10-21-16-22(19-29)18-24(30)17-21/h10-11,20,22,24-27,29-31H,4-9,12-19H2,1-3H3/b21-10+,23-11+/t20-,22-,24-,25-,26+,27?/m1/s1.
What are the key properties of trans-(1S,3E,5R)-3-[(2E)-2-[(1S,3aR)-1-[(1R)-1-(4-ethyl-4-hydroxyhexoxy)ethyl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-5-(hydroxymethyl)cyclohexan-1-ol?
trans-(1S,3E,5R)-3-[(2E)-2-[(1S,3aR)-1-[(1R)-1-(4-ethyl-4-hydroxyhexoxy)ethyl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-5-(hydroxymethyl)cyclohexan-1-ol has a molecular weight of 448.69 g/mol, XLogP of 5.56, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3E,5R)-3-[(2E)-2-[(1S,3aR)-1-[(1R)-1-(4-ethyl-4-hydroxyhexoxy)ethyl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-5-(hydroxymethyl)cyclohexan-1-ol is sourced from PubChem (CID 11662347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).