(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

C23H40O6Si — CID 90000742

IUPAC(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
SMILESCC(C)C[Si](C)(C)OC[C@@H]1[C@H]2C=CC[C@](C)(C(=O)O)O[C@H]2C[C@H]1OC1CCCCO1
InChIInChI=1S/C23H40O6Si/c1-16(2)15-30(4,5)27-14-18-17-9-8-11-23(3,22(24)25)29-20(17)13-19(18)28-21-10-6-7-12-26-21/h8-9,16-21H,6-7,10-15H2,1-5H3,(H,24,25)/t17-,18-,19-,20+,21?,23-/m1/s1
InChIKeyMBCMVNJQDUEGDJ-FCQSYMBXSA-N
MW440.65 g/mol
LogP4.60
Rot. Bonds8

About (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

(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 (PubChem CID 90000742) has the molecular formula C23H40O6Si and a molecular weight of 440.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90000742
Molecular FormulaC23H40O6Si
Molecular Weight440.65 g/mol
Exact Mass440.26
IUPAC Name(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
SMILESCC(C)C[Si](C)(C)OC[C@@H]1[C@H]2C=CC[C@](C)(C(=O)O)O[C@H]2C[C@H]1OC1CCCCO1
InChIInChI=1S/C23H40O6Si/c1-16(2)15-30(4,5)27-14-18-17-9-8-11-23(3,22(24)25)29-20(17)13-19(18)28-21-10-6-7-12-26-21/h8-9,16-21H,6-7,10-15H2,1-5H3,(H,24,25)/t17-,18-,19-,20+,21?,23-/m1/s1
InChIKeyMBCMVNJQDUEGDJ-FCQSYMBXSA-N
XLogP4.60
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.65
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
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
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
methyl 2-[3-hydroxy-2-[(4S,5R)-5-(oxan-2-yloxy)-4-(oxan-2-yloxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propoxy]acetate
CID 22840112
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
[(1R,2S,3R,4R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(Z)-7-methoxy-7-oxohept-2-enyl]-4-(oxan-2-yloxy)cyclopentyl] benzoate
CID 67797043
[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
(3aR,5R,6aS)-4-(hydroxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 73357579
(3aR,6aS)-4-(hydroxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 67875628
(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-[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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C[Si](C)(C)OC[C@@H]1[C@H]2C=CC[C@](C)(C(=O)O)O[C@H]2C[C@H]1OC1CCCCO1.
What is the InChIKey of (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?
The InChIKey is MBCMVNJQDUEGDJ-FCQSYMBXSA-N. The full InChI is InChI=1S/C23H40O6Si/c1-16(2)15-30(4,5)27-14-18-17-9-8-11-23(3,22(24)25)29-20(17)13-19(18)28-21-10-6-7-12-26-21/h8-9,16-21H,6-7,10-15H2,1-5H3,(H,24,25)/t17-,18-,19-,20+,21?,23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 440.65 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90000742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).