5-(benzenesulfonyl)-6-[(2R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-trimethylsilylhept-6-yn-2-yl]-3,3-dimethoxy-5-methyloxan-2-one

C31H52O7SSi2 — CID 10985028

About 5-(benzenesulfonyl)-6-[(2R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-trimethylsilylhept-6-yn-2-yl]-3,3-dimethoxy-5-methyloxan-2-one

5-(benzenesulfonyl)-6-[(2R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-trimethylsilylhept-6-yn-2-yl]-3,3-dimethoxy-5-methyloxan-2-one (PubChem CID 10985028) has the molecular formula C31H52O7SSi2 and a molecular weight of 624.99 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-6-[(2R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-trimethylsilylhept-6-yn-2-yl]-3,3-dimethoxy-5-methyloxan-2-one.

Molecular Properties

• Compound Name: 5-(benzenesulfonyl)-6-[(2R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-trimethylsilylhept-6-yn-2-yl]-3,3-dimethoxy-5-methyloxan-2-one
• PubChem CID: 10985028
• Molecular Formula: C31H52O7SSi2
• Molecular Weight: 624.99 g/mol
• Exact Mass: 624.30
• IUPAC Name: 5-(benzenesulfonyl)-6-[(2R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-trimethylsilylhept-6-yn-2-yl]-3,3-dimethoxy-5-methyloxan-2-one
• SMILES: COC1(OC)CC(C)(S(=O)(=O)c2ccccc2)C([C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CC#C[Si](C)(C)C)OC1=O
• InChI: InChI=1S/C31H52O7SSi2/c1-23(18-17-21-40(9,10)11)26(38-41(12,13)29(3,4)5)24(2)27-30(6,22-31(35-7,36-8)28(32)37-27)39(33,34)25-19-15-14-16-20-25/h14-16,19-20,23-24,26-27H,18,22H2,1-13H3/t23-,24-,26-,27?,30?/m0/s1
• InChIKey: TZGZPWVXYSXFLT-DOLPUBFSSA-N
• XLogP: 6.46
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.99
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-6-[(2R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-trimethylsilylhept-6-yn-2-yl]-3,3-dimethoxy-5-methyloxan-2-one?

The IUPAC name of 5-(benzenesulfonyl)-6-[(2R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-trimethylsilylhept-6-yn-2-yl]-3,3-dimethoxy-5-methyloxan-2-one (CID 10985028) is 5-(benzenesulfonyl)-6-[(2R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-trimethylsilylhept-6-yn-2-yl]-3,3-dimethoxy-5-methyloxan-2-one.

What is the SMILES notation for 5-(benzenesulfonyl)-6-[(2R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-trimethylsilylhept-6-yn-2-yl]-3,3-dimethoxy-5-methyloxan-2-one?

The canonical SMILES for 5-(benzenesulfonyl)-6-[(2R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-trimethylsilylhept-6-yn-2-yl]-3,3-dimethoxy-5-methyloxan-2-one is COC1(OC)CC(C)(S(=O)(=O)c2ccccc2)C([C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CC#C[Si](C)(C)C)OC1=O.

What is the InChIKey of 5-(benzenesulfonyl)-6-[(2R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-trimethylsilylhept-6-yn-2-yl]-3,3-dimethoxy-5-methyloxan-2-one?

The InChIKey is TZGZPWVXYSXFLT-DOLPUBFSSA-N. The full InChI is InChI=1S/C31H52O7SSi2/c1-23(18-17-21-40(9,10)11)26(38-41(12,13)29(3,4)5)24(2)27-30(6,22-31(35-7,36-8)28(32)37-27)39(33,34)25-19-15-14-16-20-25/h14-16,19-20,23-24,26-27H,18,22H2,1-13H3/t23-,24-,26-,27?,30?/m0/s1.

What are the key properties of 5-(benzenesulfonyl)-6-[(2R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-trimethylsilylhept-6-yn-2-yl]-3,3-dimethoxy-5-methyloxan-2-one?

5-(benzenesulfonyl)-6-[(2R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-trimethylsilylhept-6-yn-2-yl]-3,3-dimethoxy-5-methyloxan-2-one has a molecular weight of 624.99 g/mol, XLogP of 6.46, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(benzenesulfonyl)-6-[(2R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-trimethylsilylhept-6-yn-2-yl]-3,3-dimethoxy-5-methyloxan-2-one is sourced from PubChem (CID 10985028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).