trans-(1R,3R)-5-[(2E)-2-[(1S,3aS,7aR)-1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol

C26H42O3 — CID 16752680

IUPACtrans-(1R,3R)-5-[(2E)-2-[(1S,3aS,7aR)-1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
SMILESC=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H](CCCCC(C)(C)O)CC[C@@H]23)C[C@H]1O
InChIInChI=1S/C26H42O3/c1-18-23(27)16-19(17-24(18)28)10-11-20-8-7-15-26(4)21(12-13-22(20)26)9-5-6-14-25(2,3)29/h10-11,21-24,27-29H,1,5-9,12-17H2,2-4H3/b20-11+/t21-,22-,23+,24+,26+/m0/s1
InChIKeyVQZPGRFOOZNFEY-XWVXGHASSA-N
MW402.62 g/mol
LogP5.46
Rot. Bonds6

About trans-(1R,3R)-5-[(2E)-2-[(1S,3aS,7aR)-1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol

trans-(1R,3R)-5-[(2E)-2-[(1S,3aS,7aR)-1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol (PubChem CID 16752680) has the molecular formula C26H42O3 and a molecular weight of 402.62 g/mol. Its IUPAC name is trans-(1R,3R)-5-[(2E)-2-[(1S,3aS,7aR)-1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol.

Molecular Properties

Compound Nametrans-(1R,3R)-5-[(2E)-2-[(1S,3aS,7aR)-1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
PubChem CID16752680
Molecular FormulaC26H42O3
Molecular Weight402.62 g/mol
Exact Mass402.31
IUPAC Nametrans-(1R,3R)-5-[(2E)-2-[(1S,3aS,7aR)-1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
SMILESC=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H](CCCCC(C)(C)O)CC[C@@H]23)C[C@H]1O
InChIInChI=1S/C26H42O3/c1-18-23(27)16-19(17-24(18)28)10-11-20-8-7-15-26(4)21(12-13-22(20)26)9-5-6-14-25(2,3)29/h10-11,21-24,27-29H,1,5-9,12-17H2,2-4H3/b20-11+/t21-,22-,23+,24+,26+/m0/s1
InChIKeyVQZPGRFOOZNFEY-XWVXGHASSA-N
XLogP5.46
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.62
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-5-[(2E)-2-[(1S,3aS,7aR)-1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol?
The IUPAC name of trans-(1R,3R)-5-[(2E)-2-[(1S,3aS,7aR)-1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol (CID 16752680) is trans-(1R,3R)-5-[(2E)-2-[(1S,3aS,7aR)-1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol.
What is the SMILES notation for trans-(1R,3R)-5-[(2E)-2-[(1S,3aS,7aR)-1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol?
The canonical SMILES for trans-(1R,3R)-5-[(2E)-2-[(1S,3aS,7aR)-1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol is C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H](CCCCC(C)(C)O)CC[C@@H]23)C[C@H]1O.
What is the InChIKey of trans-(1R,3R)-5-[(2E)-2-[(1S,3aS,7aR)-1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol?
The InChIKey is VQZPGRFOOZNFEY-XWVXGHASSA-N. The full InChI is InChI=1S/C26H42O3/c1-18-23(27)16-19(17-24(18)28)10-11-20-8-7-15-26(4)21(12-13-22(20)26)9-5-6-14-25(2,3)29/h10-11,21-24,27-29H,1,5-9,12-17H2,2-4H3/b20-11+/t21-,22-,23+,24+,26+/m0/s1.
What are the key properties of trans-(1R,3R)-5-[(2E)-2-[(1S,3aS,7aR)-1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol?
trans-(1R,3R)-5-[(2E)-2-[(1S,3aS,7aR)-1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol has a molecular weight of 402.62 g/mol, XLogP of 5.46, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-5-[(2E)-2-[(1S,3aS,7aR)-1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 16752680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).