3-[(2R,3S,4aR,6R,8S,8aS)-2-methyl-3-triethylsilyloxy-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]propanoic acid

C39H80O7Si3 — CID 102149618

IUPAC3-[(2R,3S,4aR,6R,8S,8aS)-2-methyl-3-triethylsilyloxy-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]propanoic acid
SMILESCC[Si](CC)(CC)O[C@H]1C[C@H]2O[C@H](CCCO[Si](C(C)C)(C(C)C)C(C)C)C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H]2O[C@]1(C)CCC(=O)O
InChIInChI=1S/C39H80O7Si3/c1-17-47(18-2,19-3)46-36-26-34-38(44-39(36,16)23-22-37(40)41)35(45-49(30(10)11,31(12)13)32(14)15)25-33(43-34)21-20-24-42-48(27(4)5,28(6)7)29(8)9/h27-36,38H,17-26H2,1-16H3,(H,40,41)/t33-,34-,35+,36+,38+,39-/m1/s1
InChIKeyMHKIKYSWXPYFSY-KKNAFHEKSA-N
MW745.32 g/mol
LogP11.48
Rot. Bonds21

About 3-[(2R,3S,4aR,6R,8S,8aS)-2-methyl-3-triethylsilyloxy-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]propanoic acid

3-[(2R,3S,4aR,6R,8S,8aS)-2-methyl-3-triethylsilyloxy-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]propanoic acid (PubChem CID 102149618) has the molecular formula C39H80O7Si3 and a molecular weight of 745.32 g/mol. Its IUPAC name is 3-[(2R,3S,4aR,6R,8S,8aS)-2-methyl-3-triethylsilyloxy-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]propanoic acid.

Molecular Properties

Compound Name3-[(2R,3S,4aR,6R,8S,8aS)-2-methyl-3-triethylsilyloxy-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]propanoic acid
PubChem CID102149618
Molecular FormulaC39H80O7Si3
Molecular Weight745.32 g/mol
Exact Mass744.52
IUPAC Name3-[(2R,3S,4aR,6R,8S,8aS)-2-methyl-3-triethylsilyloxy-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]propanoic acid
SMILESCC[Si](CC)(CC)O[C@H]1C[C@H]2O[C@H](CCCO[Si](C(C)C)(C(C)C)C(C)C)C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H]2O[C@]1(C)CCC(=O)O
InChIInChI=1S/C39H80O7Si3/c1-17-47(18-2,19-3)46-36-26-34-38(44-39(36,16)23-22-37(40)41)35(45-49(30(10)11,31(12)13)32(14)15)25-33(43-34)21-20-24-42-48(27(4)5,28(6)7)29(8)9/h27-36,38H,17-26H2,1-16H3,(H,40,41)/t33-,34-,35+,36+,38+,39-/m1/s1
InChIKeyMHKIKYSWXPYFSY-KKNAFHEKSA-N
XLogP11.48
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.32
LogP ≤ 511.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(2R,3S,4aR,6R,8S,8aS)-2-methyl-3-triethylsilyloxy-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]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3S,4aR,6R,8S,8aS)-2-methyl-3-triethylsilyloxy-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]propanoic acid?
The IUPAC name of 3-[(2R,3S,4aR,6R,8S,8aS)-2-methyl-3-triethylsilyloxy-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]propanoic acid (CID 102149618) is 3-[(2R,3S,4aR,6R,8S,8aS)-2-methyl-3-triethylsilyloxy-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]propanoic acid.
What is the SMILES notation for 3-[(2R,3S,4aR,6R,8S,8aS)-2-methyl-3-triethylsilyloxy-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]propanoic acid?
The canonical SMILES for 3-[(2R,3S,4aR,6R,8S,8aS)-2-methyl-3-triethylsilyloxy-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]propanoic acid is CC[Si](CC)(CC)O[C@H]1C[C@H]2O[C@H](CCCO[Si](C(C)C)(C(C)C)C(C)C)C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H]2O[C@]1(C)CCC(=O)O.
What is the InChIKey of 3-[(2R,3S,4aR,6R,8S,8aS)-2-methyl-3-triethylsilyloxy-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]propanoic acid?
The InChIKey is MHKIKYSWXPYFSY-KKNAFHEKSA-N. The full InChI is InChI=1S/C39H80O7Si3/c1-17-47(18-2,19-3)46-36-26-34-38(44-39(36,16)23-22-37(40)41)35(45-49(30(10)11,31(12)13)32(14)15)25-33(43-34)21-20-24-42-48(27(4)5,28(6)7)29(8)9/h27-36,38H,17-26H2,1-16H3,(H,40,41)/t33-,34-,35+,36+,38+,39-/m1/s1.
What are the key properties of 3-[(2R,3S,4aR,6R,8S,8aS)-2-methyl-3-triethylsilyloxy-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]propanoic acid?
3-[(2R,3S,4aR,6R,8S,8aS)-2-methyl-3-triethylsilyloxy-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]propanoic acid has a molecular weight of 745.32 g/mol, XLogP of 11.48, 21 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3S,4aR,6R,8S,8aS)-2-methyl-3-triethylsilyloxy-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]propanoic acid is sourced from PubChem (CID 102149618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).