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

C24H40O6Si — CID 68753729

IUPAC3-[(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
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1[C@H]2C=CC[C@H](C=CC(=O)O)O[C@H]2C[C@H]1OC1CCCCO1
InChIInChI=1S/C24H40O6Si/c1-24(2,3)31(4,5)28-16-19-18-10-8-9-17(12-13-22(25)26)29-20(18)15-21(19)30-23-11-6-7-14-27-23/h8,10,12-13,17-21,23H,6-7,9,11,14-16H2,1-5H3,(H,25,26)/t17-,18-,19-,20+,21-,23?/m1/s1
InChIKeyYFULLYXKQYUXMW-QNUXKDDWSA-N
MW452.66 g/mol
LogP4.91
Rot. Bonds7

About 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

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 (PubChem CID 68753729) has the molecular formula C24H40O6Si and a molecular weight of 452.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID68753729
Molecular FormulaC24H40O6Si
Molecular Weight452.66 g/mol
Exact Mass452.26
IUPAC Name3-[(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
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1[C@H]2C=CC[C@H](C=CC(=O)O)O[C@H]2C[C@H]1OC1CCCCO1
InChIInChI=1S/C24H40O6Si/c1-24(2,3)31(4,5)28-16-19-18-10-8-9-17(12-13-22(25)26)29-20(18)15-21(19)30-23-11-6-7-14-27-23/h8,10,12-13,17-21,23H,6-7,9,11,14-16H2,1-5H3,(H,25,26)/t17-,18-,19-,20+,21-,23?/m1/s1
InChIKeyYFULLYXKQYUXMW-QNUXKDDWSA-N
XLogP4.91
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.66
LogP ≤ 54.91
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
(Z)-9-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]non-7-enoic acid
CID 59958215
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
(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
(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
methyl 7-[(2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 91340586
[(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
4-[(1R,2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]butan-1-ol
CID 14410088
tert-butyl-dimethyl-[[(1R,2S,5S)-2-(oxan-2-yloxy)-5-prop-2-enylcyclopentyl]methoxy]silane
CID 18605962
2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl acetate
CID 14854668
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
(2S,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(oxan-2-yloxy)-2-prop-2-enylcyclopentan-1-one
CID 18605961

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)[Si](C)(C)OC[C@@H]1[C@H]2C=CC[C@H](C=CC(=O)O)O[C@H]2C[C@H]1OC1CCCCO1.
What is the InChIKey of 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?
The InChIKey is YFULLYXKQYUXMW-QNUXKDDWSA-N. The full InChI is InChI=1S/C24H40O6Si/c1-24(2,3)31(4,5)28-16-19-18-10-8-9-17(12-13-22(25)26)29-20(18)15-21(19)30-23-11-6-7-14-27-23/h8,10,12-13,17-21,23H,6-7,9,11,14-16H2,1-5H3,(H,25,26)/t17-,18-,19-,20+,21-,23?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 452.66 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68753729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).