3-[(2S)-5-[(3R,5R)-8-[(2S,3R,4R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-7-hydroxy-5-methyl-6-methylidene-3-methylsulfonyloxyoctyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate

C41H66O10S2 — CID 58077840

IUPAC3-[(2S)-5-[(3R,5R)-8-[(2S,3R,4R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-7-hydroxy-5-methyl-6-methylidene-3-methylsulfonyloxyoctyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate
SMILESC=C1C[C@H](CCCOC(=O)C(C)(C)C)OC1CC[C@H](C[C@@H](C)C(=C)C(O)C[C@@H]1OC(C[C@H](C)CC)[C@H](C)[C@H]1CS(=O)(=O)c1ccccc1)OS(C)(=O)=O
InChIInChI=1S/C41H66O10S2/c1-11-27(2)22-38-31(6)35(26-53(46,47)34-17-13-12-14-18-34)39(50-38)25-36(42)30(5)28(3)23-33(51-52(10,44)45)19-20-37-29(4)24-32(49-37)16-15-21-48-40(43)41(7,8)9/h12-14,17-18,27-28,31-33,35-39,42H,4-5,11,15-16,19-26H2,1-3,6-10H3/t27-,28-,31-,32+,33-,35-,36?,37?,38?,39+/m1/s1
InChIKeyUVQWKCUNBZBQLA-IDBDEUJNSA-N
MW783.10 g/mol
LogP7.46
Rot. Bonds21

About 3-[(2S)-5-[(3R,5R)-8-[(2S,3R,4R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-7-hydroxy-5-methyl-6-methylidene-3-methylsulfonyloxyoctyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate

3-[(2S)-5-[(3R,5R)-8-[(2S,3R,4R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-7-hydroxy-5-methyl-6-methylidene-3-methylsulfonyloxyoctyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate (PubChem CID 58077840) has the molecular formula C41H66O10S2 and a molecular weight of 783.10 g/mol. Its IUPAC name is 3-[(2S)-5-[(3R,5R)-8-[(2S,3R,4R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-7-hydroxy-5-methyl-6-methylidene-3-methylsulfonyloxyoctyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name3-[(2S)-5-[(3R,5R)-8-[(2S,3R,4R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-7-hydroxy-5-methyl-6-methylidene-3-methylsulfonyloxyoctyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate
PubChem CID58077840
Molecular FormulaC41H66O10S2
Molecular Weight783.10 g/mol
Exact Mass782.41
IUPAC Name3-[(2S)-5-[(3R,5R)-8-[(2S,3R,4R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-7-hydroxy-5-methyl-6-methylidene-3-methylsulfonyloxyoctyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate
SMILESC=C1C[C@H](CCCOC(=O)C(C)(C)C)OC1CC[C@H](C[C@@H](C)C(=C)C(O)C[C@@H]1OC(C[C@H](C)CC)[C@H](C)[C@H]1CS(=O)(=O)c1ccccc1)OS(C)(=O)=O
InChIInChI=1S/C41H66O10S2/c1-11-27(2)22-38-31(6)35(26-53(46,47)34-17-13-12-14-18-34)39(50-38)25-36(42)30(5)28(3)23-33(51-52(10,44)45)19-20-37-29(4)24-32(49-37)16-15-21-48-40(43)41(7,8)9/h12-14,17-18,27-28,31-33,35-39,42H,4-5,11,15-16,19-26H2,1-3,6-10H3/t27-,28-,31-,32+,33-,35-,36?,37?,38?,39+/m1/s1
InChIKeyUVQWKCUNBZBQLA-IDBDEUJNSA-N
XLogP7.46
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.10
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-5-[(3R,5R)-8-[(2S,3R,4R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-7-hydroxy-5-methyl-6-methylidene-3-methylsulfonyloxyoctyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate?
The IUPAC name of 3-[(2S)-5-[(3R,5R)-8-[(2S,3R,4R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-7-hydroxy-5-methyl-6-methylidene-3-methylsulfonyloxyoctyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate (CID 58077840) is 3-[(2S)-5-[(3R,5R)-8-[(2S,3R,4R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-7-hydroxy-5-methyl-6-methylidene-3-methylsulfonyloxyoctyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate.
What is the SMILES notation for 3-[(2S)-5-[(3R,5R)-8-[(2S,3R,4R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-7-hydroxy-5-methyl-6-methylidene-3-methylsulfonyloxyoctyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate?
The canonical SMILES for 3-[(2S)-5-[(3R,5R)-8-[(2S,3R,4R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-7-hydroxy-5-methyl-6-methylidene-3-methylsulfonyloxyoctyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate is C=C1C[C@H](CCCOC(=O)C(C)(C)C)OC1CC[C@H](C[C@@H](C)C(=C)C(O)C[C@@H]1OC(C[C@H](C)CC)[C@H](C)[C@H]1CS(=O)(=O)c1ccccc1)OS(C)(=O)=O.
What is the InChIKey of 3-[(2S)-5-[(3R,5R)-8-[(2S,3R,4R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-7-hydroxy-5-methyl-6-methylidene-3-methylsulfonyloxyoctyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate?
The InChIKey is UVQWKCUNBZBQLA-IDBDEUJNSA-N. The full InChI is InChI=1S/C41H66O10S2/c1-11-27(2)22-38-31(6)35(26-53(46,47)34-17-13-12-14-18-34)39(50-38)25-36(42)30(5)28(3)23-33(51-52(10,44)45)19-20-37-29(4)24-32(49-37)16-15-21-48-40(43)41(7,8)9/h12-14,17-18,27-28,31-33,35-39,42H,4-5,11,15-16,19-26H2,1-3,6-10H3/t27-,28-,31-,32+,33-,35-,36?,37?,38?,39+/m1/s1.
What are the key properties of 3-[(2S)-5-[(3R,5R)-8-[(2S,3R,4R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-7-hydroxy-5-methyl-6-methylidene-3-methylsulfonyloxyoctyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate?
3-[(2S)-5-[(3R,5R)-8-[(2S,3R,4R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-7-hydroxy-5-methyl-6-methylidene-3-methylsulfonyloxyoctyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate has a molecular weight of 783.10 g/mol, XLogP of 7.46, 21 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-5-[(3R,5R)-8-[(2S,3R,4R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-7-hydroxy-5-methyl-6-methylidene-3-methylsulfonyloxyoctyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate is sourced from PubChem (CID 58077840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).