methyl 3-[(2R,3S,4aR,6R,8S,8aR)-3-acetyloxy-2-methyl-8-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]propanoate

C36H70O8Si2 — CID 11767616

IUPACmethyl 3-[(2R,3S,4aR,6R,8S,8aR)-3-acetyloxy-2-methyl-8-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]propanoate
SMILESCOC(=O)CC[C@@]1(C)O[C@H]2[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C[C@@H](CCCO[Si](C(C)C)(C(C)C)C(C)C)O[C@@H]2C[C@@H]1OC(C)=O
InChIInChI=1S/C36H70O8Si2/c1-23(2)45(24(3)4,25(5)6)40-20-16-17-30-21-32(44-46(26(7)8,27(9)10)28(11)12)35-31(42-30)22-33(41-29(13)37)36(14,43-35)19-18-34(38)39-15/h23-28,30-33,35H,16-22H2,1-15H3/t30-,31-,32+,33+,35-,36-/m1/s1
InChIKeyDFWRRKINMCPSEY-PWICMAGISA-N
MW687.12 g/mol
LogP9.11
Rot. Bonds17

About methyl 3-[(2R,3S,4aR,6R,8S,8aR)-3-acetyloxy-2-methyl-8-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]propanoate

methyl 3-[(2R,3S,4aR,6R,8S,8aR)-3-acetyloxy-2-methyl-8-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]propanoate (PubChem CID 11767616) has the molecular formula C36H70O8Si2 and a molecular weight of 687.12 g/mol. Its IUPAC name is methyl 3-[(2R,3S,4aR,6R,8S,8aR)-3-acetyloxy-2-methyl-8-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2R,3S,4aR,6R,8S,8aR)-3-acetyloxy-2-methyl-8-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]propanoate
PubChem CID11767616
Molecular FormulaC36H70O8Si2
Molecular Weight687.12 g/mol
Exact Mass686.46
IUPAC Namemethyl 3-[(2R,3S,4aR,6R,8S,8aR)-3-acetyloxy-2-methyl-8-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]propanoate
SMILESCOC(=O)CC[C@@]1(C)O[C@H]2[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C[C@@H](CCCO[Si](C(C)C)(C(C)C)C(C)C)O[C@@H]2C[C@@H]1OC(C)=O
InChIInChI=1S/C36H70O8Si2/c1-23(2)45(24(3)4,25(5)6)40-20-16-17-30-21-32(44-46(26(7)8,27(9)10)28(11)12)35-31(42-30)22-33(41-29(13)37)36(14,43-35)19-18-34(38)39-15/h23-28,30-33,35H,16-22H2,1-15H3/t30-,31-,32+,33+,35-,36-/m1/s1
InChIKeyDFWRRKINMCPSEY-PWICMAGISA-N
XLogP9.11
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.12
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 3-[(2R,3S,4aR,6R,8S,8aR)-3-acetyloxy-2-methyl-8-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2R,3S,4aR,6R,8S,8aR)-3-acetyloxy-2-methyl-8-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]propanoate?
The IUPAC name of methyl 3-[(2R,3S,4aR,6R,8S,8aR)-3-acetyloxy-2-methyl-8-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]propanoate (CID 11767616) is methyl 3-[(2R,3S,4aR,6R,8S,8aR)-3-acetyloxy-2-methyl-8-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]propanoate.
What is the SMILES notation for methyl 3-[(2R,3S,4aR,6R,8S,8aR)-3-acetyloxy-2-methyl-8-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]propanoate?
The canonical SMILES for methyl 3-[(2R,3S,4aR,6R,8S,8aR)-3-acetyloxy-2-methyl-8-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]propanoate is COC(=O)CC[C@@]1(C)O[C@H]2[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C[C@@H](CCCO[Si](C(C)C)(C(C)C)C(C)C)O[C@@H]2C[C@@H]1OC(C)=O.
What is the InChIKey of methyl 3-[(2R,3S,4aR,6R,8S,8aR)-3-acetyloxy-2-methyl-8-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]propanoate?
The InChIKey is DFWRRKINMCPSEY-PWICMAGISA-N. The full InChI is InChI=1S/C36H70O8Si2/c1-23(2)45(24(3)4,25(5)6)40-20-16-17-30-21-32(44-46(26(7)8,27(9)10)28(11)12)35-31(42-30)22-33(41-29(13)37)36(14,43-35)19-18-34(38)39-15/h23-28,30-33,35H,16-22H2,1-15H3/t30-,31-,32+,33+,35-,36-/m1/s1.
What are the key properties of methyl 3-[(2R,3S,4aR,6R,8S,8aR)-3-acetyloxy-2-methyl-8-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]propanoate?
methyl 3-[(2R,3S,4aR,6R,8S,8aR)-3-acetyloxy-2-methyl-8-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]propanoate has a molecular weight of 687.12 g/mol, XLogP of 9.11, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2R,3S,4aR,6R,8S,8aR)-3-acetyloxy-2-methyl-8-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]propanoate is sourced from PubChem (CID 11767616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).