methyl (E,3R)-7-[(1R,4aR,6S,8S,8aS)-6-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohept-6-enoate

C30H50O6Si — CID 10347066

About methyl (E,3R)-7-[(1R,4aR,6S,8S,8aS)-6-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohept-6-enoate

methyl (E,3R)-7-[(1R,4aR,6S,8S,8aS)-6-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohept-6-enoate (PubChem CID 10347066) has the molecular formula C30H50O6Si and a molecular weight of 534.81 g/mol. Its IUPAC name is methyl (E,3R)-7-[(1R,4aR,6S,8S,8aS)-6-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohept-6-enoate.

Molecular Properties

• Compound Name: methyl (E,3R)-7-[(1R,4aR,6S,8S,8aS)-6-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohept-6-enoate
• PubChem CID: 10347066
• Molecular Formula: C30H50O6Si
• Molecular Weight: 534.81 g/mol
• Exact Mass: 534.34
• IUPAC Name: methyl (E,3R)-7-[(1R,4aR,6S,8S,8aS)-6-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohept-6-enoate
• SMILES: CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C[C@@H]2C=CC[C@H](/C=C/C(=O)C[C@H](CC(=O)OC)O[Si](C)(C)C(C)(C)C)[C@@H]12
• InChI: InChI=1S/C30H50O6Si/c1-10-21(3)29(33)35-26-17-20(2)16-23-13-11-12-22(28(23)26)14-15-24(31)18-25(19-27(32)34-7)36-37(8,9)30(4,5)6/h11,13-15,20-23,25-26,28H,10,12,16-19H2,1-9H3/b15-14+/t20-,21-,22+,23-,25+,26-,28+/m0/s1
• InChIKey: INIPJZTXNXOGQQ-PQFWWMDHSA-N
• XLogP: 6.65
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.81
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E,3R)-7-[(1R,4aR,6S,8S,8aS)-6-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohept-6-enoate?

The IUPAC name of methyl (E,3R)-7-[(1R,4aR,6S,8S,8aS)-6-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohept-6-enoate (CID 10347066) is methyl (E,3R)-7-[(1R,4aR,6S,8S,8aS)-6-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohept-6-enoate.

What is the SMILES notation for methyl (E,3R)-7-[(1R,4aR,6S,8S,8aS)-6-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohept-6-enoate?

The canonical SMILES for methyl (E,3R)-7-[(1R,4aR,6S,8S,8aS)-6-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohept-6-enoate is CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C[C@@H]2C=CC[C@H](/C=C/C(=O)C[C@H](CC(=O)OC)O[Si](C)(C)C(C)(C)C)[C@@H]12.

What is the InChIKey of methyl (E,3R)-7-[(1R,4aR,6S,8S,8aS)-6-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohept-6-enoate?

The InChIKey is INIPJZTXNXOGQQ-PQFWWMDHSA-N. The full InChI is InChI=1S/C30H50O6Si/c1-10-21(3)29(33)35-26-17-20(2)16-23-13-11-12-22(28(23)26)14-15-24(31)18-25(19-27(32)34-7)36-37(8,9)30(4,5)6/h11,13-15,20-23,25-26,28H,10,12,16-19H2,1-9H3/b15-14+/t20-,21-,22+,23-,25+,26-,28+/m0/s1.

What are the key properties of methyl (E,3R)-7-[(1R,4aR,6S,8S,8aS)-6-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohept-6-enoate?

methyl (E,3R)-7-[(1R,4aR,6S,8S,8aS)-6-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohept-6-enoate has a molecular weight of 534.81 g/mol, XLogP of 6.65, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E,3R)-7-[(1R,4aR,6S,8S,8aS)-6-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohept-6-enoate is sourced from PubChem (CID 10347066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).