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

C27H39NO4 — CID 90686227

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

trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5-hydroxy-5-(1,3-oxazol-4-yl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (PubChem CID 90686227) has the molecular formula C27H39NO4 and a molecular weight of 441.61 g/mol. Its IUPAC name is trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5-hydroxy-5-(1,3-oxazol-4-yl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

• Compound Name: trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5-hydroxy-5-(1,3-oxazol-4-yl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
• PubChem CID: 90686227
• Molecular Formula: C27H39NO4
• Molecular Weight: 441.61 g/mol
• Exact Mass: 441.29
• IUPAC Name: trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5-hydroxy-5-(1,3-oxazol-4-yl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
• SMILES: C=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)CC[C@H](O)c4cocn4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
• InChI: InChI=1S/C27H39NO4/c1-17(6-11-25(30)24-15-32-16-28-24)22-9-10-23-19(5-4-12-27(22,23)3)7-8-20-13-21(29)14-26(31)18(20)2/h7-8,15-17,21-23,25-26,29-31H,2,4-6,9-14H2,1,3H3/t17-,21-,22-,23+,25+,26+,27-/m1/s1
• InChIKey: QSDIMKGCXRBJMC-FKWKYNSVSA-N
• XLogP: 5.27
• TPSA: 86.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.61
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5-hydroxy-5-(1,3-oxazol-4-yl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

The IUPAC name of trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5-hydroxy-5-(1,3-oxazol-4-yl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (CID 90686227) is trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5-hydroxy-5-(1,3-oxazol-4-yl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

What is the SMILES notation for trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5-hydroxy-5-(1,3-oxazol-4-yl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

The canonical SMILES for trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5-hydroxy-5-(1,3-oxazol-4-yl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is C=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)CC[C@H](O)c4cocn4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O.

What is the InChIKey of trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5-hydroxy-5-(1,3-oxazol-4-yl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

The InChIKey is QSDIMKGCXRBJMC-FKWKYNSVSA-N. The full InChI is InChI=1S/C27H39NO4/c1-17(6-11-25(30)24-15-32-16-28-24)22-9-10-23-19(5-4-12-27(22,23)3)7-8-20-13-21(29)14-26(31)18(20)2/h7-8,15-17,21-23,25-26,29-31H,2,4-6,9-14H2,1,3H3/t17-,21-,22-,23+,25+,26+,27-/m1/s1.

What are the key properties of trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5-hydroxy-5-(1,3-oxazol-4-yl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5-hydroxy-5-(1,3-oxazol-4-yl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol has a molecular weight of 441.61 g/mol, XLogP of 5.27, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5-hydroxy-5-(1,3-oxazol-4-yl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 90686227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).