2-[[(2R,5aR,6S,7R,8aS)-6-[[dimethyl(2-methylpropyl)silyl]oxymethyl]-7-(oxan-2-yloxy)-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-2-yl]methyl]pentanoic acid

C27H50O6Si — CID 68750857

IUPAC2-[[(2R,5aR,6S,7R,8aS)-6-[[dimethyl(2-methylpropyl)silyl]oxymethyl]-7-(oxan-2-yloxy)-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-2-yl]methyl]pentanoic acid
SMILESCCCC(C[C@H]1CCC[C@@H]2[C@@H](CO[Si](C)(C)CC(C)C)[C@H](OC3CCCCO3)C[C@@H]2O1)C(=O)O
InChIInChI=1S/C27H50O6Si/c1-6-10-20(27(28)29)15-21-11-9-12-22-23(17-31-34(4,5)18-19(2)3)25(16-24(22)32-21)33-26-13-7-8-14-30-26/h19-26H,6-18H2,1-5H3,(H,28,29)/t20?,21-,22-,23-,24+,25-,26?/m1/s1
InChIKeySXTNVNLHZINWFR-PFJSYOSPSA-N
MW498.78 g/mol
LogP6.24
Rot. Bonds12

About 2-[[(2R,5aR,6S,7R,8aS)-6-[[dimethyl(2-methylpropyl)silyl]oxymethyl]-7-(oxan-2-yloxy)-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-2-yl]methyl]pentanoic acid

2-[[(2R,5aR,6S,7R,8aS)-6-[[dimethyl(2-methylpropyl)silyl]oxymethyl]-7-(oxan-2-yloxy)-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-2-yl]methyl]pentanoic acid (PubChem CID 68750857) has the molecular formula C27H50O6Si and a molecular weight of 498.78 g/mol. Its IUPAC name is 2-[[(2R,5aR,6S,7R,8aS)-6-[[dimethyl(2-methylpropyl)silyl]oxymethyl]-7-(oxan-2-yloxy)-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-2-yl]methyl]pentanoic acid.

Molecular Properties

Compound Name2-[[(2R,5aR,6S,7R,8aS)-6-[[dimethyl(2-methylpropyl)silyl]oxymethyl]-7-(oxan-2-yloxy)-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-2-yl]methyl]pentanoic acid
PubChem CID68750857
Molecular FormulaC27H50O6Si
Molecular Weight498.78 g/mol
Exact Mass498.34
IUPAC Name2-[[(2R,5aR,6S,7R,8aS)-6-[[dimethyl(2-methylpropyl)silyl]oxymethyl]-7-(oxan-2-yloxy)-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-2-yl]methyl]pentanoic acid
SMILESCCCC(C[C@H]1CCC[C@@H]2[C@@H](CO[Si](C)(C)CC(C)C)[C@H](OC3CCCCO3)C[C@@H]2O1)C(=O)O
InChIInChI=1S/C27H50O6Si/c1-6-10-20(27(28)29)15-21-11-9-12-22-23(17-31-34(4,5)18-19(2)3)25(16-24(22)32-21)33-26-13-7-8-14-30-26/h19-26H,6-18H2,1-5H3,(H,28,29)/t20?,21-,22-,23-,24+,25-,26?/m1/s1
InChIKeySXTNVNLHZINWFR-PFJSYOSPSA-N
XLogP6.24
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.78
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[(2R,5aR,6S,7R,8aS)-6-[[dimethyl(2-methylpropyl)silyl]oxymethyl]-7-(oxan-2-yloxy)-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-2-yl]methyl]pentanoic acid with MolForge

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Related Compounds

(2R,5aR,6S,7R,8aS)-6-[[dimethyl(2-methylpropyl)silyl]oxymethyl]-2-methyl-7-(oxan-2-yloxy)-3,5a,6,7,8,8a-hexahydrocyclopenta[b]oxepine-2-carboxylic acid
CID 90000742
2-[2-[(5aR,6S,7R,8aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(oxan-2-yloxy)-5,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid
CID 68752509
2-[2-[(3R,5aR,6S,7R,8aS)-6-[[dimethyl(2-methylpropyl)silyl]oxymethyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid
CID 68754429
3-[(2R,5aR,6S,7R,8aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(oxan-2-yloxy)-3,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]oxepin-2-yl]prop-2-enoic acid
CID 68753729
[8-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-1-(oxan-2-yloxy)oct-6-en-2-yl] benzoate
CID 154128788
1-[(2R,5aR,6S,7R,8aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(oxan-2-yloxy)-3,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]oxepin-2-yl]ethanesulfonic acid
CID 87561375
2-[2-[(3S,5aR,6R,7R,8aS)-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-7-(oxan-2-yloxy)-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid
CID 68748280
2-[4-(oxan-2-yloxy)butyl]decanoic acid
CID 177221724
(3aR,4R,5R,6aS)-4-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 67906955
3-(oxolan-2-yl)-2-(oxolan-2-ylmethyl)propanoic acid
CID 14391738
methyl 4-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-2-methylbut-3-enoate
CID 70450056
(3aR,5R,6aS)-4-(hydroxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 73357579

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,5aR,6S,7R,8aS)-6-[[dimethyl(2-methylpropyl)silyl]oxymethyl]-7-(oxan-2-yloxy)-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-2-yl]methyl]pentanoic acid?
The IUPAC name of 2-[[(2R,5aR,6S,7R,8aS)-6-[[dimethyl(2-methylpropyl)silyl]oxymethyl]-7-(oxan-2-yloxy)-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-2-yl]methyl]pentanoic acid (CID 68750857) is 2-[[(2R,5aR,6S,7R,8aS)-6-[[dimethyl(2-methylpropyl)silyl]oxymethyl]-7-(oxan-2-yloxy)-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-2-yl]methyl]pentanoic acid.
What is the SMILES notation for 2-[[(2R,5aR,6S,7R,8aS)-6-[[dimethyl(2-methylpropyl)silyl]oxymethyl]-7-(oxan-2-yloxy)-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-2-yl]methyl]pentanoic acid?
The canonical SMILES for 2-[[(2R,5aR,6S,7R,8aS)-6-[[dimethyl(2-methylpropyl)silyl]oxymethyl]-7-(oxan-2-yloxy)-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-2-yl]methyl]pentanoic acid is CCCC(C[C@H]1CCC[C@@H]2[C@@H](CO[Si](C)(C)CC(C)C)[C@H](OC3CCCCO3)C[C@@H]2O1)C(=O)O.
What is the InChIKey of 2-[[(2R,5aR,6S,7R,8aS)-6-[[dimethyl(2-methylpropyl)silyl]oxymethyl]-7-(oxan-2-yloxy)-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-2-yl]methyl]pentanoic acid?
The InChIKey is SXTNVNLHZINWFR-PFJSYOSPSA-N. The full InChI is InChI=1S/C27H50O6Si/c1-6-10-20(27(28)29)15-21-11-9-12-22-23(17-31-34(4,5)18-19(2)3)25(16-24(22)32-21)33-26-13-7-8-14-30-26/h19-26H,6-18H2,1-5H3,(H,28,29)/t20?,21-,22-,23-,24+,25-,26?/m1/s1.
What are the key properties of 2-[[(2R,5aR,6S,7R,8aS)-6-[[dimethyl(2-methylpropyl)silyl]oxymethyl]-7-(oxan-2-yloxy)-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-2-yl]methyl]pentanoic acid?
2-[[(2R,5aR,6S,7R,8aS)-6-[[dimethyl(2-methylpropyl)silyl]oxymethyl]-7-(oxan-2-yloxy)-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-2-yl]methyl]pentanoic acid has a molecular weight of 498.78 g/mol, XLogP of 6.24, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,5aR,6S,7R,8aS)-6-[[dimethyl(2-methylpropyl)silyl]oxymethyl]-7-(oxan-2-yloxy)-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-2-yl]methyl]pentanoic acid is sourced from PubChem (CID 68750857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).