[(7R,8S)-8-[2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-6-oxo-2,5,7,8-tetrahydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate

C29H46O6Si — CID 91285733

About [(7R,8S)-8-[2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-6-oxo-2,5,7,8-tetrahydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate

[(7R,8S)-8-[2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-6-oxo-2,5,7,8-tetrahydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate (PubChem CID 91285733) has the molecular formula C29H46O6Si and a molecular weight of 518.77 g/mol. Its IUPAC name is [(7R,8S)-8-[2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-6-oxo-2,5,7,8-tetrahydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate.

Molecular Properties

• Compound Name: [(7R,8S)-8-[2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-6-oxo-2,5,7,8-tetrahydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate
• PubChem CID: 91285733
• Molecular Formula: C29H46O6Si
• Molecular Weight: 518.77 g/mol
• Exact Mass: 518.31
• IUPAC Name: [(7R,8S)-8-[2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-6-oxo-2,5,7,8-tetrahydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate
• SMILES: CC[C@H](C)C(=O)OC1CC=CC2=C1[C@@H](CCC1C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O1)[C@@H](C)C(=O)C2
• InChI: InChI=1S/C29H46O6Si/c1-9-18(2)28(32)34-25-12-10-11-20-15-24(30)19(3)23(27(20)25)14-13-21-16-22(17-26(31)33-21)35-36(7,8)29(4,5)6/h10-11,18-19,21-23,25H,9,12-17H2,1-8H3/t18-,19+,21?,22+,23-,25?/m0/s1
• InChIKey: YBEVFPGLLXBWGU-BKVDFDRKSA-N
• XLogP: 6.30
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.77
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(7R,8S)-8-[2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-6-oxo-2,5,7,8-tetrahydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate?

The IUPAC name of [(7R,8S)-8-[2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-6-oxo-2,5,7,8-tetrahydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate (CID 91285733) is [(7R,8S)-8-[2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-6-oxo-2,5,7,8-tetrahydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate.

What is the SMILES notation for [(7R,8S)-8-[2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-6-oxo-2,5,7,8-tetrahydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate?

The canonical SMILES for [(7R,8S)-8-[2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-6-oxo-2,5,7,8-tetrahydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate is CC[C@H](C)C(=O)OC1CC=CC2=C1[C@@H](CCC1C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O1)[C@@H](C)C(=O)C2.

What is the InChIKey of [(7R,8S)-8-[2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-6-oxo-2,5,7,8-tetrahydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate?

The InChIKey is YBEVFPGLLXBWGU-BKVDFDRKSA-N. The full InChI is InChI=1S/C29H46O6Si/c1-9-18(2)28(32)34-25-12-10-11-20-15-24(30)19(3)23(27(20)25)14-13-21-16-22(17-26(31)33-21)35-36(7,8)29(4,5)6/h10-11,18-19,21-23,25H,9,12-17H2,1-8H3/t18-,19+,21?,22+,23-,25?/m0/s1.

What are the key properties of [(7R,8S)-8-[2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-6-oxo-2,5,7,8-tetrahydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate?

[(7R,8S)-8-[2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-6-oxo-2,5,7,8-tetrahydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate has a molecular weight of 518.77 g/mol, XLogP of 6.30, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(7R,8S)-8-[2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-6-oxo-2,5,7,8-tetrahydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate is sourced from PubChem (CID 91285733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).