3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate

C40H62O7S — CID 58351194

IUPAC3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate
SMILESC=C1C[C@H](CCCOC(=O)C(C)(C)C)OC1CC[C@H]1C[C@@H](C)C(=C)C(C[C@@H]2O[C@H](C[C@H](C)CC)[C@H](C)[C@H]2CS(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C40H62O7S/c1-10-26(2)21-36-30(6)34(25-48(42,43)33-16-12-11-13-17-33)38(47-36)24-37-29(5)27(3)22-32(46-37)18-19-35-28(4)23-31(45-35)15-14-20-44-39(41)40(7,8)9/h11-13,16-17,26-27,30-32,34-38H,4-5,10,14-15,18-25H2,1-3,6-9H3/t26-,27-,30-,31+,32+,34-,35?,36-,37?,38+/m1/s1
InChIKeyLNFZFNUMFRGDKB-SLEGTVKESA-N
MW687.00 g/mol
LogP8.52
Rot. Bonds15

About 3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate

3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate (PubChem CID 58351194) has the molecular formula C40H62O7S and a molecular weight of 687.00 g/mol. Its IUPAC name is 3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate
PubChem CID58351194
Molecular FormulaC40H62O7S
Molecular Weight687.00 g/mol
Exact Mass686.42
IUPAC Name3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate
SMILESC=C1C[C@H](CCCOC(=O)C(C)(C)C)OC1CC[C@H]1C[C@@H](C)C(=C)C(C[C@@H]2O[C@H](C[C@H](C)CC)[C@H](C)[C@H]2CS(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C40H62O7S/c1-10-26(2)21-36-30(6)34(25-48(42,43)33-16-12-11-13-17-33)38(47-36)24-37-29(5)27(3)22-32(46-37)18-19-35-28(4)23-31(45-35)15-14-20-44-39(41)40(7,8)9/h11-13,16-17,26-27,30-32,34-38H,4-5,10,14-15,18-25H2,1-3,6-9H3/t26-,27-,30-,31+,32+,34-,35?,36-,37?,38+/m1/s1
InChIKeyLNFZFNUMFRGDKB-SLEGTVKESA-N
XLogP8.52
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.00
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[(2S,4R)-6-[[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate?
The IUPAC name of 3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate (CID 58351194) is 3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate.
What is the SMILES notation for 3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate?
The canonical SMILES for 3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate is C=C1C[C@H](CCCOC(=O)C(C)(C)C)OC1CC[C@H]1C[C@@H](C)C(=C)C(C[C@@H]2O[C@H](C[C@H](C)CC)[C@H](C)[C@H]2CS(=O)(=O)c2ccccc2)O1.
What is the InChIKey of 3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate?
The InChIKey is LNFZFNUMFRGDKB-SLEGTVKESA-N. The full InChI is InChI=1S/C40H62O7S/c1-10-26(2)21-36-30(6)34(25-48(42,43)33-16-12-11-13-17-33)38(47-36)24-37-29(5)27(3)22-32(46-37)18-19-35-28(4)23-31(45-35)15-14-20-44-39(41)40(7,8)9/h11-13,16-17,26-27,30-32,34-38H,4-5,10,14-15,18-25H2,1-3,6-9H3/t26-,27-,30-,31+,32+,34-,35?,36-,37?,38+/m1/s1.
What are the key properties of 3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate?
3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate has a molecular weight of 687.00 g/mol, XLogP of 8.52, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate is sourced from PubChem (CID 58351194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).