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

C23H42O7SSi — CID 87561375

IUPAC1-[(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
SMILESCC([C@H]1CC=C[C@@H]2[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](OC3CCCCO3)C[C@@H]2O1)S(=O)(=O)O
InChIInChI=1S/C23H42O7SSi/c1-16(31(24,25)26)19-11-9-10-17-18(15-28-32(5,6)23(2,3)4)21(14-20(17)29-19)30-22-12-7-8-13-27-22/h9-10,16-22H,7-8,11-15H2,1-6H3,(H,24,25,26)/t16?,17-,18-,19-,20+,21-,22?/m1/s1
InChIKeyIOTPPPGPEBOZBE-ZVVIPAQGSA-N
MW490.74 g/mol
LogP4.55
Rot. Bonds7

About 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

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 (PubChem CID 87561375) has the molecular formula C23H42O7SSi and a molecular weight of 490.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID87561375
Molecular FormulaC23H42O7SSi
Molecular Weight490.74 g/mol
Exact Mass490.24
IUPAC Name1-[(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
SMILESCC([C@H]1CC=C[C@@H]2[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](OC3CCCCO3)C[C@@H]2O1)S(=O)(=O)O
InChIInChI=1S/C23H42O7SSi/c1-16(31(24,25)26)19-11-9-10-17-18(15-28-32(5,6)23(2,3)4)21(14-20(17)29-19)30-22-12-7-8-13-27-22/h9-10,16-22H,7-8,11-15H2,1-6H3,(H,24,25,26)/t16?,17-,18-,19-,20+,21-,22?/m1/s1
InChIKeyIOTPPPGPEBOZBE-ZVVIPAQGSA-N
XLogP4.55
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.74
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 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 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

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
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
(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
4-[(1R,2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]butan-1-ol
CID 14410088
[(2E,3aR,4S,5R,6aS)-2-(2-dimethoxyphosphorylethylidene)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methoxy-tert-butyl-dimethylsilane
CID 170518338
methyl 2-[(1S,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]-3-[dimethyl(phenyl)silyl]butanoate
CID 70385926
(Z)-8-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]oct-6-en-2-one
CID 70157877
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
(Z)-9-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]non-7-enoic acid
CID 59958215
methyl 7-[(2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 91340586
2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl acetate
CID 14854668
tert-butyl-dimethyl-[[(1R,2S,5S)-2-(oxan-2-yloxy)-5-prop-2-enylcyclopentyl]methoxy]silane
CID 18605962

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC([C@H]1CC=C[C@@H]2[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](OC3CCCCO3)C[C@@H]2O1)S(=O)(=O)O.
What is the InChIKey of 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?
The InChIKey is IOTPPPGPEBOZBE-ZVVIPAQGSA-N. The full InChI is InChI=1S/C23H42O7SSi/c1-16(31(24,25)26)19-11-9-10-17-18(15-28-32(5,6)23(2,3)4)21(14-20(17)29-19)30-22-12-7-8-13-27-22/h9-10,16-22H,7-8,11-15H2,1-6H3,(H,24,25,26)/t16?,17-,18-,19-,20+,21-,22?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 490.74 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87561375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).