(1S,3Z)-3-[(2E)-2-[7a-methyl-1-(1-morpholin-4-ylpropan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-6-methyl-2-methylidenecyclohexan-1-ol

C27H43NO2 — CID 170046547

About (1S,3Z)-3-[(2E)-2-[7a-methyl-1-(1-morpholin-4-ylpropan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-6-methyl-2-methylidenecyclohexan-1-ol

(1S,3Z)-3-[(2E)-2-[7a-methyl-1-(1-morpholin-4-ylpropan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-6-methyl-2-methylidenecyclohexan-1-ol (PubChem CID 170046547) has the molecular formula C27H43NO2 and a molecular weight of 413.65 g/mol. Its IUPAC name is (1S,3Z)-3-[(2E)-2-[7a-methyl-1-(1-morpholin-4-ylpropan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-6-methyl-2-methylidenecyclohexan-1-ol.

Molecular Properties

• Compound Name: (1S,3Z)-3-[(2E)-2-[7a-methyl-1-(1-morpholin-4-ylpropan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-6-methyl-2-methylidenecyclohexan-1-ol
• PubChem CID: 170046547
• Molecular Formula: C27H43NO2
• Molecular Weight: 413.65 g/mol
• Exact Mass: 413.33
• IUPAC Name: (1S,3Z)-3-[(2E)-2-[7a-methyl-1-(1-morpholin-4-ylpropan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-6-methyl-2-methylidenecyclohexan-1-ol
• SMILES: C=C1/C(=C\C=C2/CCCC3(C)C2CCC3C(C)CN2CCOCC2)CCC(C)[C@@H]1O
• InChI: InChI=1S/C27H43NO2/c1-19-7-8-22(21(3)26(19)29)9-10-23-6-5-13-27(4)24(11-12-25(23)27)20(2)18-28-14-16-30-17-15-28/h9-10,19-20,24-26,29H,3,5-8,11-18H2,1-2,4H3/b22-9-,23-10+/t19?,20?,24?,25?,26-,27?/m0/s1
• InChIKey: KHFNDKLXNWYBJX-RJNBHBPASA-N
• XLogP: 5.37
• TPSA: 32.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.65
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (1S,3Z)-3-[(2E)-2-[7a-methyl-1-(1-morpholin-4-ylpropan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-6-methyl-2-methylidenecyclohexan-1-ol?

The IUPAC name of (1S,3Z)-3-[(2E)-2-[7a-methyl-1-(1-morpholin-4-ylpropan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-6-methyl-2-methylidenecyclohexan-1-ol (CID 170046547) is (1S,3Z)-3-[(2E)-2-[7a-methyl-1-(1-morpholin-4-ylpropan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-6-methyl-2-methylidenecyclohexan-1-ol.

What is the SMILES notation for (1S,3Z)-3-[(2E)-2-[7a-methyl-1-(1-morpholin-4-ylpropan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-6-methyl-2-methylidenecyclohexan-1-ol?

The canonical SMILES for (1S,3Z)-3-[(2E)-2-[7a-methyl-1-(1-morpholin-4-ylpropan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-6-methyl-2-methylidenecyclohexan-1-ol is C=C1/C(=C\C=C2/CCCC3(C)C2CCC3C(C)CN2CCOCC2)CCC(C)[C@@H]1O.

What is the InChIKey of (1S,3Z)-3-[(2E)-2-[7a-methyl-1-(1-morpholin-4-ylpropan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-6-methyl-2-methylidenecyclohexan-1-ol?

The InChIKey is KHFNDKLXNWYBJX-RJNBHBPASA-N. The full InChI is InChI=1S/C27H43NO2/c1-19-7-8-22(21(3)26(19)29)9-10-23-6-5-13-27(4)24(11-12-25(23)27)20(2)18-28-14-16-30-17-15-28/h9-10,19-20,24-26,29H,3,5-8,11-18H2,1-2,4H3/b22-9-,23-10+/t19?,20?,24?,25?,26-,27?/m0/s1.

What are the key properties of (1S,3Z)-3-[(2E)-2-[7a-methyl-1-(1-morpholin-4-ylpropan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-6-methyl-2-methylidenecyclohexan-1-ol?

(1S,3Z)-3-[(2E)-2-[7a-methyl-1-(1-morpholin-4-ylpropan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-6-methyl-2-methylidenecyclohexan-1-ol has a molecular weight of 413.65 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3Z)-3-[(2E)-2-[7a-methyl-1-(1-morpholin-4-ylpropan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-6-methyl-2-methylidenecyclohexan-1-ol is sourced from PubChem (CID 170046547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).