methyl 2-[(2S,3R,4R,5R)-2-[[(4R,6S)-6-[2-[(5S)-5-[(E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,3S,4S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-6-prop-2-enyloxan-2-yl]-3-hydroxyhex-4-enyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-5-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyloxolan-3-yl]acetate

C61H112O10Si3 — CID 158918540

About methyl 2-[(2S,3R,4R,5R)-2-[[(4R,6S)-6-[2-[(5S)-5-[(E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,3S,4S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-6-prop-2-enyloxan-2-yl]-3-hydroxyhex-4-enyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-5-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyloxolan-3-yl]acetate

methyl 2-[(2S,3R,4R,5R)-2-[[(4R,6S)-6-[2-[(5S)-5-[(E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,3S,4S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-6-prop-2-enyloxan-2-yl]-3-hydroxyhex-4-enyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-5-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyloxolan-3-yl]acetate (PubChem CID 158918540) has the molecular formula C61H112O10Si3 and a molecular weight of 1089.81 g/mol. Its IUPAC name is methyl 2-[(2S,3R,4R,5R)-2-[[(4R,6S)-6-[2-[(5S)-5-[(E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,3S,4S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-6-prop-2-enyloxan-2-yl]-3-hydroxyhex-4-enyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-5-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyloxolan-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(2S,3R,4R,5R)-2-[[(4R,6S)-6-[2-[(5S)-5-[(E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,3S,4S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-6-prop-2-enyloxan-2-yl]-3-hydroxyhex-4-enyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-5-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyloxolan-3-yl]acetate
• PubChem CID: 158918540
• Molecular Formula: C61H112O10Si3
• Molecular Weight: 1089.81 g/mol
• Exact Mass: 1088.76
• IUPAC Name: methyl 2-[(2S,3R,4R,5R)-2-[[(4R,6S)-6-[2-[(5S)-5-[(E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,3S,4S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-6-prop-2-enyloxan-2-yl]-3-hydroxyhex-4-enyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-5-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyloxolan-3-yl]acetate
• SMILES: C=CC[C@@H]1O[C@@H]([C@H](/C=C/C(O)CC[C@H]2CC(=C)C(CC[C@H]3C[C@@H](C)C(=C)C(C[C@@H]4O[C@H](CC(C)CO[Si](C)(C)C(C)(C)C)[C@H](C)[C@H]4CC(=O)OC)O3)O2)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]1C
• InChI: InChI=1S/C61H112O10Si3/c1-25-26-51-43(6)44(7)57(71-74(23,24)61(15,16)17)58(69-51)52(70-73(21,22)60(12,13)14)31-28-46(62)27-29-47-35-41(4)50(66-47)32-30-48-34-40(3)42(5)54(67-48)37-55-49(36-56(63)64-18)45(8)53(68-55)33-39(2)38-65-72(19,20)59(9,10)11/h25,28,31,39-40,43-55,57-58,62H,1,4-5,26-27,29-30,32-38H2,2-3,6-24H3/b31-28+/t39?,40-,43-,44+,45-,46?,47+,48+,49-,50?,51+,52+,53-,54?,55+,57+,58+/m1/s1
• InChIKey: KIYMTECGPWOIBT-FVVURCQNSA-N
• XLogP: 14.94
• TPSA: 111.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1089.81
LogP ≤ 5	14.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3R,4R,5R)-2-[[(4R,6S)-6-[2-[(5S)-5-[(E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,3S,4S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-6-prop-2-enyloxan-2-yl]-3-hydroxyhex-4-enyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-5-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyloxolan-3-yl]acetate?

The IUPAC name of methyl 2-[(2S,3R,4R,5R)-2-[[(4R,6S)-6-[2-[(5S)-5-[(E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,3S,4S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-6-prop-2-enyloxan-2-yl]-3-hydroxyhex-4-enyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-5-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyloxolan-3-yl]acetate (CID 158918540) is methyl 2-[(2S,3R,4R,5R)-2-[[(4R,6S)-6-[2-[(5S)-5-[(E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,3S,4S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-6-prop-2-enyloxan-2-yl]-3-hydroxyhex-4-enyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-5-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyloxolan-3-yl]acetate.

What is the SMILES notation for methyl 2-[(2S,3R,4R,5R)-2-[[(4R,6S)-6-[2-[(5S)-5-[(E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,3S,4S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-6-prop-2-enyloxan-2-yl]-3-hydroxyhex-4-enyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-5-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyloxolan-3-yl]acetate?

The canonical SMILES for methyl 2-[(2S,3R,4R,5R)-2-[[(4R,6S)-6-[2-[(5S)-5-[(E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,3S,4S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-6-prop-2-enyloxan-2-yl]-3-hydroxyhex-4-enyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-5-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyloxolan-3-yl]acetate is C=CC[C@@H]1O[C@@H]([C@H](/C=C/C(O)CC[C@H]2CC(=C)C(CC[C@H]3C[C@@H](C)C(=C)C(C[C@@H]4O[C@H](CC(C)CO[Si](C)(C)C(C)(C)C)[C@H](C)[C@H]4CC(=O)OC)O3)O2)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]1C.

What is the InChIKey of methyl 2-[(2S,3R,4R,5R)-2-[[(4R,6S)-6-[2-[(5S)-5-[(E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,3S,4S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-6-prop-2-enyloxan-2-yl]-3-hydroxyhex-4-enyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-5-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyloxolan-3-yl]acetate?

The InChIKey is KIYMTECGPWOIBT-FVVURCQNSA-N. The full InChI is InChI=1S/C61H112O10Si3/c1-25-26-51-43(6)44(7)57(71-74(23,24)61(15,16)17)58(69-51)52(70-73(21,22)60(12,13)14)31-28-46(62)27-29-47-35-41(4)50(66-47)32-30-48-34-40(3)42(5)54(67-48)37-55-49(36-56(63)64-18)45(8)53(68-55)33-39(2)38-65-72(19,20)59(9,10)11/h25,28,31,39-40,43-55,57-58,62H,1,4-5,26-27,29-30,32-38H2,2-3,6-24H3/b31-28+/t39?,40-,43-,44+,45-,46?,47+,48+,49-,50?,51+,52+,53-,54?,55+,57+,58+/m1/s1.

What are the key properties of methyl 2-[(2S,3R,4R,5R)-2-[[(4R,6S)-6-[2-[(5S)-5-[(E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,3S,4S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-6-prop-2-enyloxan-2-yl]-3-hydroxyhex-4-enyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-5-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyloxolan-3-yl]acetate?

methyl 2-[(2S,3R,4R,5R)-2-[[(4R,6S)-6-[2-[(5S)-5-[(E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,3S,4S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-6-prop-2-enyloxan-2-yl]-3-hydroxyhex-4-enyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-5-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyloxolan-3-yl]acetate has a molecular weight of 1089.81 g/mol, XLogP of 14.94, 24 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2S,3R,4R,5R)-2-[[(4R,6S)-6-[2-[(5S)-5-[(E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,3S,4S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-6-prop-2-enyloxan-2-yl]-3-hydroxyhex-4-enyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-5-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyloxolan-3-yl]acetate is sourced from PubChem (CID 158918540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).