3-[(2S)-5-[2-[(1S,3R,5R)-3-[[(4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methoxyoxolan-2-yl]methyl]-5-methyl-4-methylidenecyclohexyl]ethyl]-4-methylideneoxolan-2-yl]propanal

C41H66O7SSi — CID 161177027

IUPAC3-[(2S)-5-[2-[(1S,3R,5R)-3-[[(4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methoxyoxolan-2-yl]methyl]-5-methyl-4-methylidenecyclohexyl]ethyl]-4-methylideneoxolan-2-yl]propanal
SMILESC=C1C[C@H](CCC=O)OC1CC[C@@H]1C[C@H](CC2O[C@H](C[C@H](C)CO[Si](C)(C)C(C)(C)C)[C@H](OC)C2CS(=O)(=O)c2ccccc2)C(=C)[C@H](C)C1
InChIInChI=1S/C41H66O7SSi/c1-28(26-46-50(9,10)41(5,6)7)21-39-40(45-8)36(27-49(43,44)35-16-12-11-13-17-35)38(48-39)25-33-24-32(22-29(2)31(33)4)18-19-37-30(3)23-34(47-37)15-14-20-42/h11-13,16-17,20,28-29,32-34,36-40H,3-4,14-15,18-19,21-27H2,1-2,5-10H3/t28-,29+,32-,33+,34-,36?,37?,38?,39+,40+/m0/s1
InChIKeyHFFMKGRMIIQUPS-MITCYYTESA-N
MW731.13 g/mol
LogP8.99
Rot. Bonds17

About 3-[(2S)-5-[2-[(1S,3R,5R)-3-[[(4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methoxyoxolan-2-yl]methyl]-5-methyl-4-methylidenecyclohexyl]ethyl]-4-methylideneoxolan-2-yl]propanal

3-[(2S)-5-[2-[(1S,3R,5R)-3-[[(4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methoxyoxolan-2-yl]methyl]-5-methyl-4-methylidenecyclohexyl]ethyl]-4-methylideneoxolan-2-yl]propanal (PubChem CID 161177027) has the molecular formula C41H66O7SSi and a molecular weight of 731.13 g/mol. Its IUPAC name is 3-[(2S)-5-[2-[(1S,3R,5R)-3-[[(4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methoxyoxolan-2-yl]methyl]-5-methyl-4-methylidenecyclohexyl]ethyl]-4-methylideneoxolan-2-yl]propanal.

Molecular Properties

Compound Name3-[(2S)-5-[2-[(1S,3R,5R)-3-[[(4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methoxyoxolan-2-yl]methyl]-5-methyl-4-methylidenecyclohexyl]ethyl]-4-methylideneoxolan-2-yl]propanal
PubChem CID161177027
Molecular FormulaC41H66O7SSi
Molecular Weight731.13 g/mol
Exact Mass730.43
IUPAC Name3-[(2S)-5-[2-[(1S,3R,5R)-3-[[(4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methoxyoxolan-2-yl]methyl]-5-methyl-4-methylidenecyclohexyl]ethyl]-4-methylideneoxolan-2-yl]propanal
SMILESC=C1C[C@H](CCC=O)OC1CC[C@@H]1C[C@H](CC2O[C@H](C[C@H](C)CO[Si](C)(C)C(C)(C)C)[C@H](OC)C2CS(=O)(=O)c2ccccc2)C(=C)[C@H](C)C1
InChIInChI=1S/C41H66O7SSi/c1-28(26-46-50(9,10)41(5,6)7)21-39-40(45-8)36(27-49(43,44)35-16-12-11-13-17-35)38(48-39)25-33-24-32(22-29(2)31(33)4)18-19-37-30(3)23-34(47-37)15-14-20-42/h11-13,16-17,20,28-29,32-34,36-40H,3-4,14-15,18-19,21-27H2,1-2,5-10H3/t28-,29+,32-,33+,34-,36?,37?,38?,39+,40+/m0/s1
InChIKeyHFFMKGRMIIQUPS-MITCYYTESA-N
XLogP8.99
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.13
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-5-[2-[(1S,3R,5R)-3-[[(4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methoxyoxolan-2-yl]methyl]-5-methyl-4-methylidenecyclohexyl]ethyl]-4-methylideneoxolan-2-yl]propanal?
The IUPAC name of 3-[(2S)-5-[2-[(1S,3R,5R)-3-[[(4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methoxyoxolan-2-yl]methyl]-5-methyl-4-methylidenecyclohexyl]ethyl]-4-methylideneoxolan-2-yl]propanal (CID 161177027) is 3-[(2S)-5-[2-[(1S,3R,5R)-3-[[(4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methoxyoxolan-2-yl]methyl]-5-methyl-4-methylidenecyclohexyl]ethyl]-4-methylideneoxolan-2-yl]propanal.
What is the SMILES notation for 3-[(2S)-5-[2-[(1S,3R,5R)-3-[[(4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methoxyoxolan-2-yl]methyl]-5-methyl-4-methylidenecyclohexyl]ethyl]-4-methylideneoxolan-2-yl]propanal?
The canonical SMILES for 3-[(2S)-5-[2-[(1S,3R,5R)-3-[[(4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methoxyoxolan-2-yl]methyl]-5-methyl-4-methylidenecyclohexyl]ethyl]-4-methylideneoxolan-2-yl]propanal is C=C1C[C@H](CCC=O)OC1CC[C@@H]1C[C@H](CC2O[C@H](C[C@H](C)CO[Si](C)(C)C(C)(C)C)[C@H](OC)C2CS(=O)(=O)c2ccccc2)C(=C)[C@H](C)C1.
What is the InChIKey of 3-[(2S)-5-[2-[(1S,3R,5R)-3-[[(4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methoxyoxolan-2-yl]methyl]-5-methyl-4-methylidenecyclohexyl]ethyl]-4-methylideneoxolan-2-yl]propanal?
The InChIKey is HFFMKGRMIIQUPS-MITCYYTESA-N. The full InChI is InChI=1S/C41H66O7SSi/c1-28(26-46-50(9,10)41(5,6)7)21-39-40(45-8)36(27-49(43,44)35-16-12-11-13-17-35)38(48-39)25-33-24-32(22-29(2)31(33)4)18-19-37-30(3)23-34(47-37)15-14-20-42/h11-13,16-17,20,28-29,32-34,36-40H,3-4,14-15,18-19,21-27H2,1-2,5-10H3/t28-,29+,32-,33+,34-,36?,37?,38?,39+,40+/m0/s1.
What are the key properties of 3-[(2S)-5-[2-[(1S,3R,5R)-3-[[(4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methoxyoxolan-2-yl]methyl]-5-methyl-4-methylidenecyclohexyl]ethyl]-4-methylideneoxolan-2-yl]propanal?
3-[(2S)-5-[2-[(1S,3R,5R)-3-[[(4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methoxyoxolan-2-yl]methyl]-5-methyl-4-methylidenecyclohexyl]ethyl]-4-methylideneoxolan-2-yl]propanal has a molecular weight of 731.13 g/mol, XLogP of 8.99, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-5-[2-[(1S,3R,5R)-3-[[(4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methoxyoxolan-2-yl]methyl]-5-methyl-4-methylidenecyclohexyl]ethyl]-4-methylideneoxolan-2-yl]propanal is sourced from PubChem (CID 161177027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).