3-trimethylsilylprop-2-ynyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-prop-2-ynoxycarbonyloxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate

C29H46O14Si — CID 89273938

About 3-trimethylsilylprop-2-ynyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-prop-2-ynoxycarbonyloxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate

3-trimethylsilylprop-2-ynyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-prop-2-ynoxycarbonyloxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate (PubChem CID 89273938) has the molecular formula C29H46O14Si and a molecular weight of 646.76 g/mol. Its IUPAC name is 3-trimethylsilylprop-2-ynyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-prop-2-ynoxycarbonyloxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: 3-trimethylsilylprop-2-ynyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-prop-2-ynoxycarbonyloxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate
• PubChem CID: 89273938
• Molecular Formula: C29H46O14Si
• Molecular Weight: 646.76 g/mol
• Exact Mass: 646.27
• IUPAC Name: 3-trimethylsilylprop-2-ynyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-prop-2-ynoxycarbonyloxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate
• SMILES: C#CCOC(=O)C1O[C@@H](OCCO[C@@H]2C(C(=O)OCC#C[Si](C)(C)C)O[C@@H](OC(C)C)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1OC(C)C
• InChI: InChI=1S/C29H46O14Si/c1-9-11-37-27(35)25-23(40-16(2)3)19(31)20(32)28(42-25)39-14-13-36-22-18(30)21(33)29(41-17(4)5)43-24(22)26(34)38-12-10-15-44(6,7)8/h1,16-25,28-33H,11-14H2,2-8H3/t18-,19-,20+,21+,22+,23+,24?,25?,28-,29-/m1/s1
• InChIKey: ZSPLFATYJZERJZ-QIOBJNDSSA-N
• XLogP: -0.90
• TPSA: 188.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.76
LogP ≤ 5	-0.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-trimethylsilylprop-2-ynyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-prop-2-ynoxycarbonyloxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate?

The IUPAC name of 3-trimethylsilylprop-2-ynyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-prop-2-ynoxycarbonyloxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate (CID 89273938) is 3-trimethylsilylprop-2-ynyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-prop-2-ynoxycarbonyloxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate.

What is the SMILES notation for 3-trimethylsilylprop-2-ynyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-prop-2-ynoxycarbonyloxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate?

The canonical SMILES for 3-trimethylsilylprop-2-ynyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-prop-2-ynoxycarbonyloxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate is C#CCOC(=O)C1O[C@@H](OCCO[C@@H]2C(C(=O)OCC#C[Si](C)(C)C)O[C@@H](OC(C)C)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1OC(C)C.

What is the InChIKey of 3-trimethylsilylprop-2-ynyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-prop-2-ynoxycarbonyloxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate?

The InChIKey is ZSPLFATYJZERJZ-QIOBJNDSSA-N. The full InChI is InChI=1S/C29H46O14Si/c1-9-11-37-27(35)25-23(40-16(2)3)19(31)20(32)28(42-25)39-14-13-36-22-18(30)21(33)29(41-17(4)5)43-24(22)26(34)38-12-10-15-44(6,7)8/h1,16-25,28-33H,11-14H2,2-8H3/t18-,19-,20+,21+,22+,23+,24?,25?,28-,29-/m1/s1.

What are the key properties of 3-trimethylsilylprop-2-ynyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-prop-2-ynoxycarbonyloxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate?

3-trimethylsilylprop-2-ynyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-prop-2-ynoxycarbonyloxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate has a molecular weight of 646.76 g/mol, XLogP of -0.90, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-trimethylsilylprop-2-ynyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-prop-2-ynoxycarbonyloxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate is sourced from PubChem (CID 89273938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).