(1S,3R)-3-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-[1-(3-hydroxyprop-1-en-2-yl)cyclopropyl]butan-1-ol

C21H33BrO2 — CID 134972028

About (1S,3R)-3-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-[1-(3-hydroxyprop-1-en-2-yl)cyclopropyl]butan-1-ol

(1S,3R)-3-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-[1-(3-hydroxyprop-1-en-2-yl)cyclopropyl]butan-1-ol (PubChem CID 134972028) has the molecular formula C21H33BrO2 and a molecular weight of 397.40 g/mol. Its IUPAC name is (1S,3R)-3-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-[1-(3-hydroxyprop-1-en-2-yl)cyclopropyl]butan-1-ol.

Molecular Properties

• Compound Name: (1S,3R)-3-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-[1-(3-hydroxyprop-1-en-2-yl)cyclopropyl]butan-1-ol
• PubChem CID: 134972028
• Molecular Formula: C21H33BrO2
• Molecular Weight: 397.40 g/mol
• Exact Mass: 396.17
• IUPAC Name: (1S,3R)-3-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-[1-(3-hydroxyprop-1-en-2-yl)cyclopropyl]butan-1-ol
• SMILES: C=C(CO)C1([C@@H](O)C[C@@H](C)[C@H]2CC[C@H]3/C(=C/Br)CCC[C@]23C)CC1
• InChI: InChI=1S/C21H33BrO2/c1-14(11-19(24)21(9-10-21)15(2)13-23)17-6-7-18-16(12-22)5-4-8-20(17,18)3/h12,14,17-19,23-24H,2,4-11,13H2,1,3H3/b16-12+/t14-,17-,18+,19+,20-/m1/s1
• InChIKey: YEDLBCQAECTOOA-CNFDYBQKSA-N
• XLogP: 5.20
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.40
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-3-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-[1-(3-hydroxyprop-1-en-2-yl)cyclopropyl]butan-1-ol?

The IUPAC name of (1S,3R)-3-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-[1-(3-hydroxyprop-1-en-2-yl)cyclopropyl]butan-1-ol (CID 134972028) is (1S,3R)-3-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-[1-(3-hydroxyprop-1-en-2-yl)cyclopropyl]butan-1-ol.

What is the SMILES notation for (1S,3R)-3-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-[1-(3-hydroxyprop-1-en-2-yl)cyclopropyl]butan-1-ol?

The canonical SMILES for (1S,3R)-3-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-[1-(3-hydroxyprop-1-en-2-yl)cyclopropyl]butan-1-ol is C=C(CO)C1([C@@H](O)C[C@@H](C)[C@H]2CC[C@H]3/C(=C/Br)CCC[C@]23C)CC1.

What is the InChIKey of (1S,3R)-3-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-[1-(3-hydroxyprop-1-en-2-yl)cyclopropyl]butan-1-ol?

The InChIKey is YEDLBCQAECTOOA-CNFDYBQKSA-N. The full InChI is InChI=1S/C21H33BrO2/c1-14(11-19(24)21(9-10-21)15(2)13-23)17-6-7-18-16(12-22)5-4-8-20(17,18)3/h12,14,17-19,23-24H,2,4-11,13H2,1,3H3/b16-12+/t14-,17-,18+,19+,20-/m1/s1.

What are the key properties of (1S,3R)-3-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-[1-(3-hydroxyprop-1-en-2-yl)cyclopropyl]butan-1-ol?

(1S,3R)-3-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-[1-(3-hydroxyprop-1-en-2-yl)cyclopropyl]butan-1-ol has a molecular weight of 397.40 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R)-3-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-[1-(3-hydroxyprop-1-en-2-yl)cyclopropyl]butan-1-ol is sourced from PubChem (CID 134972028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).