(1R,3aR,4S,5R,7aR)-5-[6-[tert-butyl(dimethyl)silyl]oxy-3-ethenylhexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-prop-2-enyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol

C35H66O2Si — CID 11226579

About (1R,3aR,4S,5R,7aR)-5-[6-[tert-butyl(dimethyl)silyl]oxy-3-ethenylhexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-prop-2-enyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol

(1R,3aR,4S,5R,7aR)-5-[6-[tert-butyl(dimethyl)silyl]oxy-3-ethenylhexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-prop-2-enyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol (PubChem CID 11226579) has the molecular formula C35H66O2Si and a molecular weight of 547.00 g/mol. Its IUPAC name is (1R,3aR,4S,5R,7aR)-5-[6-[tert-butyl(dimethyl)silyl]oxy-3-ethenylhexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-prop-2-enyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol.

Molecular Properties

• Compound Name: (1R,3aR,4S,5R,7aR)-5-[6-[tert-butyl(dimethyl)silyl]oxy-3-ethenylhexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-prop-2-enyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol
• PubChem CID: 11226579
• Molecular Formula: C35H66O2Si
• Molecular Weight: 547.00 g/mol
• Exact Mass: 546.48
• IUPAC Name: (1R,3aR,4S,5R,7aR)-5-[6-[tert-butyl(dimethyl)silyl]oxy-3-ethenylhexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-prop-2-enyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol
• SMILES: C=CC[C@]1(O)[C@H](CCC(C=C)CCCO[Si](C)(C)C(C)(C)C)CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]21
• InChI: InChI=1S/C35H66O2Si/c1-12-24-35(36)30(20-19-29(13-2)18-15-26-37-38(10,11)33(6,7)8)23-25-34(9)31(21-22-32(34)35)28(5)17-14-16-27(3)4/h12-13,27-32,36H,1-2,14-26H2,3-11H3/t28-,29?,30-,31-,32-,34-,35+/m1/s1
• InChIKey: ILLDAKUBDHNKSW-RNTHIRMISA-N
• XLogP: 10.58
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.00
LogP ≤ 5	10.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,4S,5R,7aR)-5-[6-[tert-butyl(dimethyl)silyl]oxy-3-ethenylhexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-prop-2-enyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol?

The IUPAC name of (1R,3aR,4S,5R,7aR)-5-[6-[tert-butyl(dimethyl)silyl]oxy-3-ethenylhexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-prop-2-enyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol (CID 11226579) is (1R,3aR,4S,5R,7aR)-5-[6-[tert-butyl(dimethyl)silyl]oxy-3-ethenylhexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-prop-2-enyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol.

What is the SMILES notation for (1R,3aR,4S,5R,7aR)-5-[6-[tert-butyl(dimethyl)silyl]oxy-3-ethenylhexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-prop-2-enyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol?

The canonical SMILES for (1R,3aR,4S,5R,7aR)-5-[6-[tert-butyl(dimethyl)silyl]oxy-3-ethenylhexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-prop-2-enyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol is C=CC[C@]1(O)[C@H](CCC(C=C)CCCO[Si](C)(C)C(C)(C)C)CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]21.

What is the InChIKey of (1R,3aR,4S,5R,7aR)-5-[6-[tert-butyl(dimethyl)silyl]oxy-3-ethenylhexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-prop-2-enyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol?

The InChIKey is ILLDAKUBDHNKSW-RNTHIRMISA-N. The full InChI is InChI=1S/C35H66O2Si/c1-12-24-35(36)30(20-19-29(13-2)18-15-26-37-38(10,11)33(6,7)8)23-25-34(9)31(21-22-32(34)35)28(5)17-14-16-27(3)4/h12-13,27-32,36H,1-2,14-26H2,3-11H3/t28-,29?,30-,31-,32-,34-,35+/m1/s1.

What are the key properties of (1R,3aR,4S,5R,7aR)-5-[6-[tert-butyl(dimethyl)silyl]oxy-3-ethenylhexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-prop-2-enyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol?

(1R,3aR,4S,5R,7aR)-5-[6-[tert-butyl(dimethyl)silyl]oxy-3-ethenylhexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-prop-2-enyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol has a molecular weight of 547.00 g/mol, XLogP of 10.58, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aR,4S,5R,7aR)-5-[6-[tert-butyl(dimethyl)silyl]oxy-3-ethenylhexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-prop-2-enyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol is sourced from PubChem (CID 11226579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).