trans-(1R,3R)-5-[2-[(1R,7aR)-1-[(2R)-7-(1-adamantyl)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol

C37H54O3 — CID 123267638

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

trans-(1R,3R)-5-[2-[(1R,7aR)-1-[(2R)-7-(1-adamantyl)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol (PubChem CID 123267638) has the molecular formula C37H54O3 and a molecular weight of 546.84 g/mol. Its IUPAC name is trans-(1R,3R)-5-[2-[(1R,7aR)-1-[(2R)-7-(1-adamantyl)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol.

Molecular Properties

• Compound Name: trans-(1R,3R)-5-[2-[(1R,7aR)-1-[(2R)-7-(1-adamantyl)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
• PubChem CID: 123267638
• Molecular Formula: C37H54O3
• Molecular Weight: 546.84 g/mol
• Exact Mass: 546.41
• IUPAC Name: trans-(1R,3R)-5-[2-[(1R,7aR)-1-[(2R)-7-(1-adamantyl)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
• SMILES: C=C1[C@H](O)CC(=CC=C2CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)CC#CC(C)(O)CC23CC4CC(CC(C4)C2)C3)C[C@H]1O
• InChI: InChI=1S/C37H54O3/c1-24(7-5-13-35(3,40)23-37-20-27-15-28(21-37)17-29(16-27)22-37)31-11-12-32-30(8-6-14-36(31,32)4)10-9-26-18-33(38)25(2)34(39)19-26/h9-10,24,27-29,31-34,38-40H,2,6-8,11-12,14-23H2,1,3-4H3/t24-,27?,28?,29?,31-,32?,33-,34-,35?,36-,37?/m1/s1
• InChIKey: CMVPZGKCXPXOFY-PHUMSAKKSA-N
• XLogP: 7.51
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.84
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-5-[2-[(1R,7aR)-1-[(2R)-7-(1-adamantyl)-6-hydroxy-6-methylhept-4-yn-2-yl]-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-[2-[(1R,7aR)-1-[(2R)-7-(1-adamantyl)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol (CID 123267638) is trans-(1R,3R)-5-[2-[(1R,7aR)-1-[(2R)-7-(1-adamantyl)-6-hydroxy-6-methylhept-4-yn-2-yl]-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-[2-[(1R,7aR)-1-[(2R)-7-(1-adamantyl)-6-hydroxy-6-methylhept-4-yn-2-yl]-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-[2-[(1R,7aR)-1-[(2R)-7-(1-adamantyl)-6-hydroxy-6-methylhept-4-yn-2-yl]-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(=CC=C2CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)CC#CC(C)(O)CC23CC4CC(CC(C4)C2)C3)C[C@H]1O.

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

The InChIKey is CMVPZGKCXPXOFY-PHUMSAKKSA-N. The full InChI is InChI=1S/C37H54O3/c1-24(7-5-13-35(3,40)23-37-20-27-15-28(21-37)17-29(16-27)22-37)31-11-12-32-30(8-6-14-36(31,32)4)10-9-26-18-33(38)25(2)34(39)19-26/h9-10,24,27-29,31-34,38-40H,2,6-8,11-12,14-23H2,1,3-4H3/t24-,27?,28?,29?,31-,32?,33-,34-,35?,36-,37?/m1/s1.

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

trans-(1R,3R)-5-[2-[(1R,7aR)-1-[(2R)-7-(1-adamantyl)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol has a molecular weight of 546.84 g/mol, XLogP of 7.51, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3R)-5-[2-[(1R,7aR)-1-[(2R)-7-(1-adamantyl)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 123267638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).