(4aR,5S,6R,7aS)-5-(1-diphenylsilyloxy-2,2-dimethylpropyl)-6-(oxan-2-yloxy)-7a-(2-phenylethyl)-1,4,4a,5,6,7-hexahydrocyclopenta[c]pyran-3-one

C38H48O5Si — CID 173361462

IUPAC(4aR,5S,6R,7aS)-5-(1-diphenylsilyloxy-2,2-dimethylpropyl)-6-(oxan-2-yloxy)-7a-(2-phenylethyl)-1,4,4a,5,6,7-hexahydrocyclopenta[c]pyran-3-one
SMILESCC(C)(C)C(O[SiH](c1ccccc1)c1ccccc1)[C@H]1[C@H]2CC(=O)OC[C@@]2(CCc2ccccc2)C[C@H]1OC1CCCCO1
InChIInChI=1S/C38H48O5Si/c1-37(2,3)36(43-44(29-17-9-5-10-18-29)30-19-11-6-12-20-30)35-31-25-33(39)41-27-38(31,23-22-28-15-7-4-8-16-28)26-32(35)42-34-21-13-14-24-40-34/h4-12,15-20,31-32,34-36,44H,13-14,21-27H2,1-3H3/t31-,32-,34?,35+,36?,38-/m1/s1
InChIKeyCJRZWDYVZGNINM-NZGKVNLMSA-N
MW612.88 g/mol
LogP6.07
Rot. Bonds10

About (4aR,5S,6R,7aS)-5-(1-diphenylsilyloxy-2,2-dimethylpropyl)-6-(oxan-2-yloxy)-7a-(2-phenylethyl)-1,4,4a,5,6,7-hexahydrocyclopenta[c]pyran-3-one

(4aR,5S,6R,7aS)-5-(1-diphenylsilyloxy-2,2-dimethylpropyl)-6-(oxan-2-yloxy)-7a-(2-phenylethyl)-1,4,4a,5,6,7-hexahydrocyclopenta[c]pyran-3-one (PubChem CID 173361462) has the molecular formula C38H48O5Si and a molecular weight of 612.88 g/mol. Its IUPAC name is (4aR,5S,6R,7aS)-5-(1-diphenylsilyloxy-2,2-dimethylpropyl)-6-(oxan-2-yloxy)-7a-(2-phenylethyl)-1,4,4a,5,6,7-hexahydrocyclopenta[c]pyran-3-one.

Molecular Properties

Compound Name(4aR,5S,6R,7aS)-5-(1-diphenylsilyloxy-2,2-dimethylpropyl)-6-(oxan-2-yloxy)-7a-(2-phenylethyl)-1,4,4a,5,6,7-hexahydrocyclopenta[c]pyran-3-one
PubChem CID173361462
Molecular FormulaC38H48O5Si
Molecular Weight612.88 g/mol
Exact Mass612.33
IUPAC Name(4aR,5S,6R,7aS)-5-(1-diphenylsilyloxy-2,2-dimethylpropyl)-6-(oxan-2-yloxy)-7a-(2-phenylethyl)-1,4,4a,5,6,7-hexahydrocyclopenta[c]pyran-3-one
SMILESCC(C)(C)C(O[SiH](c1ccccc1)c1ccccc1)[C@H]1[C@H]2CC(=O)OC[C@@]2(CCc2ccccc2)C[C@H]1OC1CCCCO1
InChIInChI=1S/C38H48O5Si/c1-37(2,3)36(43-44(29-17-9-5-10-18-29)30-19-11-6-12-20-30)35-31-25-33(39)41-27-38(31,23-22-28-15-7-4-8-16-28)26-32(35)42-34-21-13-14-24-40-34/h4-12,15-20,31-32,34-36,44H,13-14,21-27H2,1-3H3/t31-,32-,34?,35+,36?,38-/m1/s1
InChIKeyCJRZWDYVZGNINM-NZGKVNLMSA-N
XLogP6.07
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.88
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4aR,5S,6R,7aS)-5-(1-diphenylsilyloxy-2,2-dimethylpropyl)-6-(oxan-2-yloxy)-7a-(2-phenylethyl)-1,4,4a,5,6,7-hexahydrocyclopenta[c]pyran-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,5S,6R,7aS)-5-(1-diphenylsilyloxy-2,2-dimethylpropyl)-6-(oxan-2-yloxy)-7a-(2-phenylethyl)-1,4,4a,5,6,7-hexahydrocyclopenta[c]pyran-3-one?
The IUPAC name of (4aR,5S,6R,7aS)-5-(1-diphenylsilyloxy-2,2-dimethylpropyl)-6-(oxan-2-yloxy)-7a-(2-phenylethyl)-1,4,4a,5,6,7-hexahydrocyclopenta[c]pyran-3-one (CID 173361462) is (4aR,5S,6R,7aS)-5-(1-diphenylsilyloxy-2,2-dimethylpropyl)-6-(oxan-2-yloxy)-7a-(2-phenylethyl)-1,4,4a,5,6,7-hexahydrocyclopenta[c]pyran-3-one.
What is the SMILES notation for (4aR,5S,6R,7aS)-5-(1-diphenylsilyloxy-2,2-dimethylpropyl)-6-(oxan-2-yloxy)-7a-(2-phenylethyl)-1,4,4a,5,6,7-hexahydrocyclopenta[c]pyran-3-one?
The canonical SMILES for (4aR,5S,6R,7aS)-5-(1-diphenylsilyloxy-2,2-dimethylpropyl)-6-(oxan-2-yloxy)-7a-(2-phenylethyl)-1,4,4a,5,6,7-hexahydrocyclopenta[c]pyran-3-one is CC(C)(C)C(O[SiH](c1ccccc1)c1ccccc1)[C@H]1[C@H]2CC(=O)OC[C@@]2(CCc2ccccc2)C[C@H]1OC1CCCCO1.
What is the InChIKey of (4aR,5S,6R,7aS)-5-(1-diphenylsilyloxy-2,2-dimethylpropyl)-6-(oxan-2-yloxy)-7a-(2-phenylethyl)-1,4,4a,5,6,7-hexahydrocyclopenta[c]pyran-3-one?
The InChIKey is CJRZWDYVZGNINM-NZGKVNLMSA-N. The full InChI is InChI=1S/C38H48O5Si/c1-37(2,3)36(43-44(29-17-9-5-10-18-29)30-19-11-6-12-20-30)35-31-25-33(39)41-27-38(31,23-22-28-15-7-4-8-16-28)26-32(35)42-34-21-13-14-24-40-34/h4-12,15-20,31-32,34-36,44H,13-14,21-27H2,1-3H3/t31-,32-,34?,35+,36?,38-/m1/s1.
What are the key properties of (4aR,5S,6R,7aS)-5-(1-diphenylsilyloxy-2,2-dimethylpropyl)-6-(oxan-2-yloxy)-7a-(2-phenylethyl)-1,4,4a,5,6,7-hexahydrocyclopenta[c]pyran-3-one?
(4aR,5S,6R,7aS)-5-(1-diphenylsilyloxy-2,2-dimethylpropyl)-6-(oxan-2-yloxy)-7a-(2-phenylethyl)-1,4,4a,5,6,7-hexahydrocyclopenta[c]pyran-3-one has a molecular weight of 612.88 g/mol, XLogP of 6.07, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,6R,7aS)-5-(1-diphenylsilyloxy-2,2-dimethylpropyl)-6-(oxan-2-yloxy)-7a-(2-phenylethyl)-1,4,4a,5,6,7-hexahydrocyclopenta[c]pyran-3-one is sourced from PubChem (CID 173361462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).