trans-(1R,3R)-5-[(2E)-2-[(2S,8aS)-2-ethyl-2-methyl-1,2a,3,4,4a,6,7,8-octahydrocyclobuta[i]inden-5-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol

C23H34O2 — CID 89166320

IUPACtrans-(1R,3R)-5-[(2E)-2-[(2S,8aS)-2-ethyl-2-methyl-1,2a,3,4,4a,6,7,8-octahydrocyclobuta[i]inden-5-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
SMILESC=C1[C@H](O)CC(=C/C=C2\CCC[C@]34C[C@](C)(CC)C3CCC24)C[C@H]1O
InChIInChI=1S/C23H34O2/c1-4-22(3)14-23-11-5-6-17(18(23)9-10-21(22)23)8-7-16-12-19(24)15(2)20(25)13-16/h7-8,18-21,24-25H,2,4-6,9-14H2,1,3H3/b17-8+/t18?,19-,20-,21?,22+,23-/m1/s1
InChIKeyUKVFABBBWJYJLJ-BIQDLTLOSA-N
MW342.52 g/mol
LogP4.93
Rot. Bonds2

About trans-(1R,3R)-5-[(2E)-2-[(2S,8aS)-2-ethyl-2-methyl-1,2a,3,4,4a,6,7,8-octahydrocyclobuta[i]inden-5-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol

trans-(1R,3R)-5-[(2E)-2-[(2S,8aS)-2-ethyl-2-methyl-1,2a,3,4,4a,6,7,8-octahydrocyclobuta[i]inden-5-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol (PubChem CID 89166320) has the molecular formula C23H34O2 and a molecular weight of 342.52 g/mol. Its IUPAC name is trans-(1R,3R)-5-[(2E)-2-[(2S,8aS)-2-ethyl-2-methyl-1,2a,3,4,4a,6,7,8-octahydrocyclobuta[i]inden-5-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol.

Molecular Properties

Compound Nametrans-(1R,3R)-5-[(2E)-2-[(2S,8aS)-2-ethyl-2-methyl-1,2a,3,4,4a,6,7,8-octahydrocyclobuta[i]inden-5-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
PubChem CID89166320
Molecular FormulaC23H34O2
Molecular Weight342.52 g/mol
Exact Mass342.26
IUPAC Nametrans-(1R,3R)-5-[(2E)-2-[(2S,8aS)-2-ethyl-2-methyl-1,2a,3,4,4a,6,7,8-octahydrocyclobuta[i]inden-5-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
SMILESC=C1[C@H](O)CC(=C/C=C2\CCC[C@]34C[C@](C)(CC)C3CCC24)C[C@H]1O
InChIInChI=1S/C23H34O2/c1-4-22(3)14-23-11-5-6-17(18(23)9-10-21(22)23)8-7-16-12-19(24)15(2)20(25)13-16/h7-8,18-21,24-25H,2,4-6,9-14H2,1,3H3/b17-8+/t18?,19-,20-,21?,22+,23-/m1/s1
InChIKeyUKVFABBBWJYJLJ-BIQDLTLOSA-N
XLogP4.93
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.52
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-5-[(2E)-2-[(7aR)-1-[(2S)-butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 89279694
trans-(1R,3R)-5-[2-[(1R,3aS,7aR)-1-[(2S)-heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 123776289
(3R)-5-[(2E)-2-[(1R)-1-[(6S)-6-hydroxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 143831316
trans-(1R,3R)-5-[(2E)-2-[(1R,7aR)-1-[(2R)-6-hydroxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 89289828
trans-(1R,3R)-5-[(2E)-2-[(3aS,7aR)-1-[(2R)-6-hydroxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 25025381
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(3R)-hexan-3-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 59761048
trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-[(2R)-4-fluoropentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 58386219
trans-(1R,3R)-5-[2-[(7aR)-1-(6-hydroxy-6-methyloctan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 91403967
trans-(1R,3R,5Z)-5-[(2E)-2-[(3aS,7aR)-7a-methyl-1-[(2S)-pentan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidene-3-nitrosocyclohexan-1-ol
CID 143056420
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 126549796
trans-(1R,3R)-5-[2-[(1R,3aS,7aR)-1-[(2R)-5-(cyclopropylamino)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 123547710
[(2S)-2-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 2,2-dimethylbutanoate
CID 91141774

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-5-[(2E)-2-[(2S,8aS)-2-ethyl-2-methyl-1,2a,3,4,4a,6,7,8-octahydrocyclobuta[i]inden-5-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol?
The IUPAC name of trans-(1R,3R)-5-[(2E)-2-[(2S,8aS)-2-ethyl-2-methyl-1,2a,3,4,4a,6,7,8-octahydrocyclobuta[i]inden-5-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol (CID 89166320) is trans-(1R,3R)-5-[(2E)-2-[(2S,8aS)-2-ethyl-2-methyl-1,2a,3,4,4a,6,7,8-octahydrocyclobuta[i]inden-5-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol.
What is the SMILES notation for trans-(1R,3R)-5-[(2E)-2-[(2S,8aS)-2-ethyl-2-methyl-1,2a,3,4,4a,6,7,8-octahydrocyclobuta[i]inden-5-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol?
The canonical SMILES for trans-(1R,3R)-5-[(2E)-2-[(2S,8aS)-2-ethyl-2-methyl-1,2a,3,4,4a,6,7,8-octahydrocyclobuta[i]inden-5-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol is C=C1[C@H](O)CC(=C/C=C2\CCC[C@]34C[C@](C)(CC)C3CCC24)C[C@H]1O.
What is the InChIKey of trans-(1R,3R)-5-[(2E)-2-[(2S,8aS)-2-ethyl-2-methyl-1,2a,3,4,4a,6,7,8-octahydrocyclobuta[i]inden-5-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol?
The InChIKey is UKVFABBBWJYJLJ-BIQDLTLOSA-N. The full InChI is InChI=1S/C23H34O2/c1-4-22(3)14-23-11-5-6-17(18(23)9-10-21(22)23)8-7-16-12-19(24)15(2)20(25)13-16/h7-8,18-21,24-25H,2,4-6,9-14H2,1,3H3/b17-8+/t18?,19-,20-,21?,22+,23-/m1/s1.
What are the key properties of trans-(1R,3R)-5-[(2E)-2-[(2S,8aS)-2-ethyl-2-methyl-1,2a,3,4,4a,6,7,8-octahydrocyclobuta[i]inden-5-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol?
trans-(1R,3R)-5-[(2E)-2-[(2S,8aS)-2-ethyl-2-methyl-1,2a,3,4,4a,6,7,8-octahydrocyclobuta[i]inden-5-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol has a molecular weight of 342.52 g/mol, XLogP of 4.93, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-5-[(2E)-2-[(2S,8aS)-2-ethyl-2-methyl-1,2a,3,4,4a,6,7,8-octahydrocyclobuta[i]inden-5-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 89166320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).