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

C21H32O2 — CID 123575093

IUPACtrans-(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
SMILESC=C1[C@H](O)CC(=CC=C2CCC[C@@H]3C(C(C)C)CC[C@@H]23)C[C@H]1O
InChIInChI=1S/C21H32O2/c1-13(2)17-9-10-18-16(5-4-6-19(17)18)8-7-15-11-20(22)14(3)21(23)12-15/h7-8,13,17-23H,3-6,9-12H2,1-2H3/t17?,18-,19+,20+,21+/m0/s1
InChIKeyPEDIPARCWPCIRT-AALCSNISSA-N
MW316.49 g/mol
LogP4.39
Rot. Bonds2

About 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

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 (PubChem CID 123575093) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametrans-(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
PubChem CID123575093
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Nametrans-(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
SMILESC=C1[C@H](O)CC(=CC=C2CCC[C@@H]3C(C(C)C)CC[C@@H]23)C[C@H]1O
InChIInChI=1S/C21H32O2/c1-13(2)17-9-10-18-16(5-4-6-19(17)18)8-7-15-11-20(22)14(3)21(23)12-15/h7-8,13,17-23H,3-6,9-12H2,1-2H3/t17?,18-,19+,20+,21+/m0/s1
InChIKeyPEDIPARCWPCIRT-AALCSNISSA-N
XLogP4.39
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 54.39
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

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-[(2E)-2-[(1S,3aR,7aR)-1-(5,5-dimethylhexyl)-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 59264415
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-[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,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
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
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
(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-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3S)-3-ethyl-6-hydroxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 46901451
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-[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1[C@H](O)CC(=CC=C2CCC[C@@H]3C(C(C)C)CC[C@@H]23)C[C@H]1O.
What is the InChIKey of 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?
The InChIKey is PEDIPARCWPCIRT-AALCSNISSA-N. The full InChI is InChI=1S/C21H32O2/c1-13(2)17-9-10-18-16(5-4-6-19(17)18)8-7-15-11-20(22)14(3)21(23)12-15/h7-8,13,17-23H,3-6,9-12H2,1-2H3/t17?,18-,19+,20+,21+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 316.49 g/mol, XLogP of 4.39, 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-[2-[(3aR,7aR)-1-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 123575093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).