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

C40H62O8S — CID 58077772

IUPAC3-[(2S,5S)-5-[2-[(4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-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[C@@H]2O[C@H](C[C@H](C)CC)[C@H](OC)[C@H]2CS(=O)(=O)c2ccccc2)OC(CC[C@@H]2O[C@@H](CCCOC(=O)C(C)(C)C)CC2=C)C[C@H]1C
InChIInChI=1S/C40H62O8S/c1-10-26(2)21-37-38(44-9)33(25-49(42,43)32-16-12-11-13-17-32)36(48-37)24-35-29(5)27(3)22-31(47-35)18-19-34-28(4)23-30(46-34)15-14-20-45-39(41)40(6,7)8/h11-13,16-17,26-27,30-31,33-38H,4-5,10,14-15,18-25H2,1-3,6-9H3/t26-,27-,30+,31?,33+,34+,35?,36+,37-,38-/m1/s1
InChIKeyHSLBYOIEQMQCAR-GAZCLQHNSA-N
MW703.00 g/mol
LogP7.90
Rot. Bonds16

About 3-[(2S,5S)-5-[2-[(4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-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,5S)-5-[2-[(4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-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 58077772) has the molecular formula C40H62O8S and a molecular weight of 703.00 g/mol. Its IUPAC name is 3-[(2S,5S)-5-[2-[(4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-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,5S)-5-[2-[(4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate
PubChem CID58077772
Molecular FormulaC40H62O8S
Molecular Weight703.00 g/mol
Exact Mass702.42
IUPAC Name3-[(2S,5S)-5-[2-[(4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-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[C@@H]2O[C@H](C[C@H](C)CC)[C@H](OC)[C@H]2CS(=O)(=O)c2ccccc2)OC(CC[C@@H]2O[C@@H](CCCOC(=O)C(C)(C)C)CC2=C)C[C@H]1C
InChIInChI=1S/C40H62O8S/c1-10-26(2)21-37-38(44-9)33(25-49(42,43)32-16-12-11-13-17-32)36(48-37)24-35-29(5)27(3)22-31(47-35)18-19-34-28(4)23-30(46-34)15-14-20-45-39(41)40(6,7)8/h11-13,16-17,26-27,30-31,33-38H,4-5,10,14-15,18-25H2,1-3,6-9H3/t26-,27-,30+,31?,33+,34+,35?,36+,37-,38-/m1/s1
InChIKeyHSLBYOIEQMQCAR-GAZCLQHNSA-N
XLogP7.90
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.00
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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,5S)-5-[2-[(4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-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,5S)-5-[2-[(4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate (CID 58077772) is 3-[(2S,5S)-5-[2-[(4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-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,5S)-5-[2-[(4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-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,5S)-5-[2-[(4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-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[C@@H]2O[C@H](C[C@H](C)CC)[C@H](OC)[C@H]2CS(=O)(=O)c2ccccc2)OC(CC[C@@H]2O[C@@H](CCCOC(=O)C(C)(C)C)CC2=C)C[C@H]1C.
What is the InChIKey of 3-[(2S,5S)-5-[2-[(4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-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 HSLBYOIEQMQCAR-GAZCLQHNSA-N. The full InChI is InChI=1S/C40H62O8S/c1-10-26(2)21-37-38(44-9)33(25-49(42,43)32-16-12-11-13-17-32)36(48-37)24-35-29(5)27(3)22-31(47-35)18-19-34-28(4)23-30(46-34)15-14-20-45-39(41)40(6,7)8/h11-13,16-17,26-27,30-31,33-38H,4-5,10,14-15,18-25H2,1-3,6-9H3/t26-,27-,30+,31?,33+,34+,35?,36+,37-,38-/m1/s1.
What are the key properties of 3-[(2S,5S)-5-[2-[(4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-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,5S)-5-[2-[(4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-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 703.00 g/mol, XLogP of 7.90, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,5S)-5-[2-[(4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-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 58077772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).