2-methylpropyl 1-[(E,4R)-4-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropane-1-carboxylate

C32H48O5 — CID 10311470

About 2-methylpropyl 1-[(E,4R)-4-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropane-1-carboxylate

2-methylpropyl 1-[(E,4R)-4-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropane-1-carboxylate (PubChem CID 10311470) has the molecular formula C32H48O5 and a molecular weight of 512.73 g/mol. Its IUPAC name is 2-methylpropyl 1-[(E,4R)-4-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 1-[(E,4R)-4-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropane-1-carboxylate
• PubChem CID: 10311470
• Molecular Formula: C32H48O5
• Molecular Weight: 512.73 g/mol
• Exact Mass: 512.35
• IUPAC Name: 2-methylpropyl 1-[(E,4R)-4-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropane-1-carboxylate
• SMILES: C=C1/C(=C\C=C2/CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)/C=C/C(O)C2(C(=O)OCC(C)C)CC2)C[C@@H](O)C[C@@H]1O
• InChI: InChI=1S/C32H48O5/c1-20(2)19-37-30(36)32(15-16-32)29(35)13-8-21(3)26-11-12-27-23(7-6-14-31(26,27)5)9-10-24-17-25(33)18-28(34)22(24)4/h8-10,13,20-21,25-29,33-35H,4,6-7,11-12,14-19H2,1-3,5H3/b13-8+,23-9+,24-10-/t21-,25-,26-,27?,28+,29?,31-/m1/s1
• InChIKey: HBKASOGSVNFNQZ-RBOVMGLISA-N
• XLogP: 5.66
• TPSA: 86.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.73
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 1-[(E,4R)-4-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropane-1-carboxylate?

The IUPAC name of 2-methylpropyl 1-[(E,4R)-4-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropane-1-carboxylate (CID 10311470) is 2-methylpropyl 1-[(E,4R)-4-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropane-1-carboxylate.

What is the SMILES notation for 2-methylpropyl 1-[(E,4R)-4-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropane-1-carboxylate?

The canonical SMILES for 2-methylpropyl 1-[(E,4R)-4-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropane-1-carboxylate is C=C1/C(=C\C=C2/CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)/C=C/C(O)C2(C(=O)OCC(C)C)CC2)C[C@@H](O)C[C@@H]1O.

What is the InChIKey of 2-methylpropyl 1-[(E,4R)-4-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropane-1-carboxylate?

The InChIKey is HBKASOGSVNFNQZ-RBOVMGLISA-N. The full InChI is InChI=1S/C32H48O5/c1-20(2)19-37-30(36)32(15-16-32)29(35)13-8-21(3)26-11-12-27-23(7-6-14-31(26,27)5)9-10-24-17-25(33)18-28(34)22(24)4/h8-10,13,20-21,25-29,33-35H,4,6-7,11-12,14-19H2,1-3,5H3/b13-8+,23-9+,24-10-/t21-,25-,26-,27?,28+,29?,31-/m1/s1.

What are the key properties of 2-methylpropyl 1-[(E,4R)-4-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropane-1-carboxylate?

2-methylpropyl 1-[(E,4R)-4-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropane-1-carboxylate has a molecular weight of 512.73 g/mol, XLogP of 5.66, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 1-[(E,4R)-4-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 10311470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).