3-[(2R,3S,4aR,6R,8S,8aR)-3-hydroxy-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]propyl 2,2-dimethylpropanoate

C38H76O7Si2 — CID 15785515

IUPAC3-[(2R,3S,4aR,6R,8S,8aR)-3-hydroxy-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]propyl 2,2-dimethylpropanoate
SMILESCC(C)[Si](OCCC[C@@H]1C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]2O[C@](C)(CCCOC(=O)C(C)(C)C)[C@@H](O)C[C@H]2O1)(C(C)C)C(C)C
InChIInChI=1S/C38H76O7Si2/c1-25(2)46(26(3)4,27(5)6)42-22-17-19-31-23-33(45-47(28(7)8,29(9)10)30(11)12)35-32(43-31)24-34(39)38(16,44-35)20-18-21-41-36(40)37(13,14)15/h25-35,39H,17-24H2,1-16H3/t31-,32-,33+,34+,35-,38-/m1/s1
InChIKeyCTAXAALQADPABK-IZLBOESESA-N
MW701.19 g/mol
LogP9.95
Rot. Bonds17

About 3-[(2R,3S,4aR,6R,8S,8aR)-3-hydroxy-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]propyl 2,2-dimethylpropanoate

3-[(2R,3S,4aR,6R,8S,8aR)-3-hydroxy-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]propyl 2,2-dimethylpropanoate (PubChem CID 15785515) has the molecular formula C38H76O7Si2 and a molecular weight of 701.19 g/mol. Its IUPAC name is 3-[(2R,3S,4aR,6R,8S,8aR)-3-hydroxy-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]propyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name3-[(2R,3S,4aR,6R,8S,8aR)-3-hydroxy-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]propyl 2,2-dimethylpropanoate
PubChem CID15785515
Molecular FormulaC38H76O7Si2
Molecular Weight701.19 g/mol
Exact Mass700.51
IUPAC Name3-[(2R,3S,4aR,6R,8S,8aR)-3-hydroxy-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]propyl 2,2-dimethylpropanoate
SMILESCC(C)[Si](OCCC[C@@H]1C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]2O[C@](C)(CCCOC(=O)C(C)(C)C)[C@@H](O)C[C@H]2O1)(C(C)C)C(C)C
InChIInChI=1S/C38H76O7Si2/c1-25(2)46(26(3)4,27(5)6)42-22-17-19-31-23-33(45-47(28(7)8,29(9)10)30(11)12)35-32(43-31)24-34(39)38(16,44-35)20-18-21-41-36(40)37(13,14)15/h25-35,39H,17-24H2,1-16H3/t31-,32-,33+,34+,35-,38-/m1/s1
InChIKeyCTAXAALQADPABK-IZLBOESESA-N
XLogP9.95
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.19
LogP ≤ 59.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3S,4aR,6R,8S,8aR)-3-hydroxy-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]propyl 2,2-dimethylpropanoate?
The IUPAC name of 3-[(2R,3S,4aR,6R,8S,8aR)-3-hydroxy-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]propyl 2,2-dimethylpropanoate (CID 15785515) is 3-[(2R,3S,4aR,6R,8S,8aR)-3-hydroxy-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]propyl 2,2-dimethylpropanoate.
What is the SMILES notation for 3-[(2R,3S,4aR,6R,8S,8aR)-3-hydroxy-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]propyl 2,2-dimethylpropanoate?
The canonical SMILES for 3-[(2R,3S,4aR,6R,8S,8aR)-3-hydroxy-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]propyl 2,2-dimethylpropanoate is CC(C)[Si](OCCC[C@@H]1C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]2O[C@](C)(CCCOC(=O)C(C)(C)C)[C@@H](O)C[C@H]2O1)(C(C)C)C(C)C.
What is the InChIKey of 3-[(2R,3S,4aR,6R,8S,8aR)-3-hydroxy-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]propyl 2,2-dimethylpropanoate?
The InChIKey is CTAXAALQADPABK-IZLBOESESA-N. The full InChI is InChI=1S/C38H76O7Si2/c1-25(2)46(26(3)4,27(5)6)42-22-17-19-31-23-33(45-47(28(7)8,29(9)10)30(11)12)35-32(43-31)24-34(39)38(16,44-35)20-18-21-41-36(40)37(13,14)15/h25-35,39H,17-24H2,1-16H3/t31-,32-,33+,34+,35-,38-/m1/s1.
What are the key properties of 3-[(2R,3S,4aR,6R,8S,8aR)-3-hydroxy-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]propyl 2,2-dimethylpropanoate?
3-[(2R,3S,4aR,6R,8S,8aR)-3-hydroxy-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]propyl 2,2-dimethylpropanoate has a molecular weight of 701.19 g/mol, XLogP of 9.95, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3S,4aR,6R,8S,8aR)-3-hydroxy-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]propyl 2,2-dimethylpropanoate is sourced from PubChem (CID 15785515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).