(3aR,4S,5R,6aR)-6a-benzyl-4-(1-diphenylsilyloxy-2,2-dimethylpropyl)-5-(oxan-2-yloxy)-1,3,3a,4,5,6-hexahydropentalen-2-one

C37H46O4Si — CID 173361327

IUPAC(3aR,4S,5R,6aR)-6a-benzyl-4-(1-diphenylsilyloxy-2,2-dimethylpropyl)-5-(oxan-2-yloxy)-1,3,3a,4,5,6-hexahydropentalen-2-one
SMILESCC(C)(C)C(O[SiH](c1ccccc1)c1ccccc1)[C@H]1[C@H]2CC(=O)C[C@@]2(Cc2ccccc2)C[C@H]1OC1CCCCO1
InChIInChI=1S/C37H46O4Si/c1-36(2,3)35(41-42(29-17-9-5-10-18-29)30-19-11-6-12-20-30)34-31-23-28(38)25-37(31,24-27-15-7-4-8-16-27)26-32(34)40-33-21-13-14-22-39-33/h4-12,15-20,31-35,42H,13-14,21-26H2,1-3H3/t31-,32-,33?,34+,35?,37+/m1/s1
InChIKeyMUHMWTLFRZDWGA-CEKRGRQJSA-N
MW582.86 g/mol
LogP6.10
Rot. Bonds9

About (3aR,4S,5R,6aR)-6a-benzyl-4-(1-diphenylsilyloxy-2,2-dimethylpropyl)-5-(oxan-2-yloxy)-1,3,3a,4,5,6-hexahydropentalen-2-one

(3aR,4S,5R,6aR)-6a-benzyl-4-(1-diphenylsilyloxy-2,2-dimethylpropyl)-5-(oxan-2-yloxy)-1,3,3a,4,5,6-hexahydropentalen-2-one (PubChem CID 173361327) has the molecular formula C37H46O4Si and a molecular weight of 582.86 g/mol. Its IUPAC name is (3aR,4S,5R,6aR)-6a-benzyl-4-(1-diphenylsilyloxy-2,2-dimethylpropyl)-5-(oxan-2-yloxy)-1,3,3a,4,5,6-hexahydropentalen-2-one.

Molecular Properties

Compound Name(3aR,4S,5R,6aR)-6a-benzyl-4-(1-diphenylsilyloxy-2,2-dimethylpropyl)-5-(oxan-2-yloxy)-1,3,3a,4,5,6-hexahydropentalen-2-one
PubChem CID173361327
Molecular FormulaC37H46O4Si
Molecular Weight582.86 g/mol
Exact Mass582.32
IUPAC Name(3aR,4S,5R,6aR)-6a-benzyl-4-(1-diphenylsilyloxy-2,2-dimethylpropyl)-5-(oxan-2-yloxy)-1,3,3a,4,5,6-hexahydropentalen-2-one
SMILESCC(C)(C)C(O[SiH](c1ccccc1)c1ccccc1)[C@H]1[C@H]2CC(=O)C[C@@]2(Cc2ccccc2)C[C@H]1OC1CCCCO1
InChIInChI=1S/C37H46O4Si/c1-36(2,3)35(41-42(29-17-9-5-10-18-29)30-19-11-6-12-20-30)34-31-23-28(38)25-37(31,24-27-15-7-4-8-16-27)26-32(34)40-33-21-13-14-22-39-33/h4-12,15-20,31-35,42H,13-14,21-26H2,1-3H3/t31-,32-,33?,34+,35?,37+/m1/s1
InChIKeyMUHMWTLFRZDWGA-CEKRGRQJSA-N
XLogP6.10
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.86
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,4S,5R,6aR)-6a-benzyl-4-(1-diphenylsilyloxy-2,2-dimethylpropyl)-5-(oxan-2-yloxy)-1,3,3a,4,5,6-hexahydropentalen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(3aR,4S,5R,6aS)-4-tert-butyl-6a-(diphenylsilyloxymethyl)-5-(oxan-2-yloxy)-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 173358608
(1-cyclobutyl-2,2-dimethylpropoxy)-diphenylsilane
CID 173387668
(4aR,5S,6R,7aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(oxan-2-yloxy)-7a-[(4-phenylphenyl)methyl]-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyran-3-ol
CID 14674954
[4-(oxan-2-yloxy)phenyl]-diphenylsilane
CID 174039568
5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(oxan-2-yloxy)-7a-pentyl-1,4,4a,5,6,7-hexahydrocyclopenta[c]pyran-3-one
CID 67858889
(4S,5R,6aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6a-methyl-5-(oxan-2-yloxy)-1,3,3a,4,5,6-hexahydropentalen-2-one
CID 22821529
[2,2-dimethyl-1-[(2R)-thiiran-2-yl]propoxy]-diphenylsilane
CID 154162263
2-(oxan-2-yloxy)-3-phenylpropanenitrile
CID 14767297
7-[(1R,2S,3R,5S)-5-acetyloxy-2-[(1R)-1-dimethylsilyloxy-2,2-dimethylpropyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid
CID 123651935
4-(1-diphenylsilyloxy-2,2-dimethylpropyl)-1-(5-hydroxycyclooctyl)-3,3-dimethylpyrrolidin-2-one
CID 173005126
methyl 2-[(1S,2R,3S)-3-(oxan-2-yloxy)-5-oxo-2-(phenylmethoxymethyl)cyclopentyl]acetate
CID 22828441

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,5R,6aR)-6a-benzyl-4-(1-diphenylsilyloxy-2,2-dimethylpropyl)-5-(oxan-2-yloxy)-1,3,3a,4,5,6-hexahydropentalen-2-one?
The IUPAC name of (3aR,4S,5R,6aR)-6a-benzyl-4-(1-diphenylsilyloxy-2,2-dimethylpropyl)-5-(oxan-2-yloxy)-1,3,3a,4,5,6-hexahydropentalen-2-one (CID 173361327) is (3aR,4S,5R,6aR)-6a-benzyl-4-(1-diphenylsilyloxy-2,2-dimethylpropyl)-5-(oxan-2-yloxy)-1,3,3a,4,5,6-hexahydropentalen-2-one.
What is the SMILES notation for (3aR,4S,5R,6aR)-6a-benzyl-4-(1-diphenylsilyloxy-2,2-dimethylpropyl)-5-(oxan-2-yloxy)-1,3,3a,4,5,6-hexahydropentalen-2-one?
The canonical SMILES for (3aR,4S,5R,6aR)-6a-benzyl-4-(1-diphenylsilyloxy-2,2-dimethylpropyl)-5-(oxan-2-yloxy)-1,3,3a,4,5,6-hexahydropentalen-2-one is CC(C)(C)C(O[SiH](c1ccccc1)c1ccccc1)[C@H]1[C@H]2CC(=O)C[C@@]2(Cc2ccccc2)C[C@H]1OC1CCCCO1.
What is the InChIKey of (3aR,4S,5R,6aR)-6a-benzyl-4-(1-diphenylsilyloxy-2,2-dimethylpropyl)-5-(oxan-2-yloxy)-1,3,3a,4,5,6-hexahydropentalen-2-one?
The InChIKey is MUHMWTLFRZDWGA-CEKRGRQJSA-N. The full InChI is InChI=1S/C37H46O4Si/c1-36(2,3)35(41-42(29-17-9-5-10-18-29)30-19-11-6-12-20-30)34-31-23-28(38)25-37(31,24-27-15-7-4-8-16-27)26-32(34)40-33-21-13-14-22-39-33/h4-12,15-20,31-35,42H,13-14,21-26H2,1-3H3/t31-,32-,33?,34+,35?,37+/m1/s1.
What are the key properties of (3aR,4S,5R,6aR)-6a-benzyl-4-(1-diphenylsilyloxy-2,2-dimethylpropyl)-5-(oxan-2-yloxy)-1,3,3a,4,5,6-hexahydropentalen-2-one?
(3aR,4S,5R,6aR)-6a-benzyl-4-(1-diphenylsilyloxy-2,2-dimethylpropyl)-5-(oxan-2-yloxy)-1,3,3a,4,5,6-hexahydropentalen-2-one has a molecular weight of 582.86 g/mol, XLogP of 6.10, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,5R,6aR)-6a-benzyl-4-(1-diphenylsilyloxy-2,2-dimethylpropyl)-5-(oxan-2-yloxy)-1,3,3a,4,5,6-hexahydropentalen-2-one is sourced from PubChem (CID 173361327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).