(1S,2E)-1-ethyl-2-[(3S)-3-ethyl-3-hydroxy-6-methyl-1H-inden-2-ylidene]-6-methyl-3H-inden-1-ol

C24H28O2 — CID 102275839

IUPAC(1S,2E)-1-ethyl-2-[(3S)-3-ethyl-3-hydroxy-6-methyl-1H-inden-2-ylidene]-6-methyl-3H-inden-1-ol
SMILESCC[C@]1(O)/C(=C2\Cc3ccc(C)cc3[C@]2(O)CC)Cc2cc(C)ccc21
InChIInChI=1S/C24H28O2/c1-5-23(25)19-10-8-15(3)11-18(19)14-22(23)21-13-17-9-7-16(4)12-20(17)24(21,26)6-2/h7-12,25-26H,5-6,13-14H2,1-4H3/b22-21+/t23-,24-/m1/s1
InChIKeyWVAJTJVLBPFKMG-UEQYXDAXSA-N
MW348.49 g/mol
LogP4.61
Rot. Bonds2

About (1S,2E)-1-ethyl-2-[(3S)-3-ethyl-3-hydroxy-6-methyl-1H-inden-2-ylidene]-6-methyl-3H-inden-1-ol

(1S,2E)-1-ethyl-2-[(3S)-3-ethyl-3-hydroxy-6-methyl-1H-inden-2-ylidene]-6-methyl-3H-inden-1-ol (PubChem CID 102275839) has the molecular formula C24H28O2 and a molecular weight of 348.49 g/mol. Its IUPAC name is (1S,2E)-1-ethyl-2-[(3S)-3-ethyl-3-hydroxy-6-methyl-1H-inden-2-ylidene]-6-methyl-3H-inden-1-ol.

Molecular Properties

Compound Name(1S,2E)-1-ethyl-2-[(3S)-3-ethyl-3-hydroxy-6-methyl-1H-inden-2-ylidene]-6-methyl-3H-inden-1-ol
PubChem CID102275839
Molecular FormulaC24H28O2
Molecular Weight348.49 g/mol
Exact Mass348.21
IUPAC Name(1S,2E)-1-ethyl-2-[(3S)-3-ethyl-3-hydroxy-6-methyl-1H-inden-2-ylidene]-6-methyl-3H-inden-1-ol
SMILESCC[C@]1(O)/C(=C2\Cc3ccc(C)cc3[C@]2(O)CC)Cc2cc(C)ccc21
InChIInChI=1S/C24H28O2/c1-5-23(25)19-10-8-15(3)11-18(19)14-22(23)21-13-17-9-7-16(4)12-20(17)24(21,26)6-2/h7-12,25-26H,5-6,13-14H2,1-4H3/b22-21+/t23-,24-/m1/s1
InChIKeyWVAJTJVLBPFKMG-UEQYXDAXSA-N
XLogP4.61
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (1S,2E)-1-ethyl-2-[(3S)-3-ethyl-3-hydroxy-6-methyl-1H-inden-2-ylidene]-6-methyl-3H-inden-1-ol?
The IUPAC name of (1S,2E)-1-ethyl-2-[(3S)-3-ethyl-3-hydroxy-6-methyl-1H-inden-2-ylidene]-6-methyl-3H-inden-1-ol (CID 102275839) is (1S,2E)-1-ethyl-2-[(3S)-3-ethyl-3-hydroxy-6-methyl-1H-inden-2-ylidene]-6-methyl-3H-inden-1-ol.
What is the SMILES notation for (1S,2E)-1-ethyl-2-[(3S)-3-ethyl-3-hydroxy-6-methyl-1H-inden-2-ylidene]-6-methyl-3H-inden-1-ol?
The canonical SMILES for (1S,2E)-1-ethyl-2-[(3S)-3-ethyl-3-hydroxy-6-methyl-1H-inden-2-ylidene]-6-methyl-3H-inden-1-ol is CC[C@]1(O)/C(=C2\Cc3ccc(C)cc3[C@]2(O)CC)Cc2cc(C)ccc21.
What is the InChIKey of (1S,2E)-1-ethyl-2-[(3S)-3-ethyl-3-hydroxy-6-methyl-1H-inden-2-ylidene]-6-methyl-3H-inden-1-ol?
The InChIKey is WVAJTJVLBPFKMG-UEQYXDAXSA-N. The full InChI is InChI=1S/C24H28O2/c1-5-23(25)19-10-8-15(3)11-18(19)14-22(23)21-13-17-9-7-16(4)12-20(17)24(21,26)6-2/h7-12,25-26H,5-6,13-14H2,1-4H3/b22-21+/t23-,24-/m1/s1.
What are the key properties of (1S,2E)-1-ethyl-2-[(3S)-3-ethyl-3-hydroxy-6-methyl-1H-inden-2-ylidene]-6-methyl-3H-inden-1-ol?
(1S,2E)-1-ethyl-2-[(3S)-3-ethyl-3-hydroxy-6-methyl-1H-inden-2-ylidene]-6-methyl-3H-inden-1-ol has a molecular weight of 348.49 g/mol, XLogP of 4.61, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2E)-1-ethyl-2-[(3S)-3-ethyl-3-hydroxy-6-methyl-1H-inden-2-ylidene]-6-methyl-3H-inden-1-ol is sourced from PubChem (CID 102275839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).