[(3R,5R)-8-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-1-[(2S,5S)-5-butyl-3-methylideneoxolan-2-yl]-7-hydroxy-5-methyl-6-methylideneoctan-3-yl] methanesulfonate

C37H60O8S2 — CID 58077830

IUPAC[(3R,5R)-8-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-1-[(2S,5S)-5-butyl-3-methylideneoxolan-2-yl]-7-hydroxy-5-methyl-6-methylideneoctan-3-yl] methanesulfonate
SMILESC=C(C(O)CC1O[C@H](C[C@H](C)CC)[C@H](C)[C@H]1CS(=O)(=O)c1ccccc1)[C@H](C)C[C@@H](CC[C@@H]1O[C@@H](CCCC)CC1=C)OS(C)(=O)=O
InChIInChI=1S/C37H60O8S2/c1-9-11-15-30-22-27(5)35(43-30)19-18-31(45-46(8,39)40)21-26(4)28(6)34(38)23-37-33(29(7)36(44-37)20-25(3)10-2)24-47(41,42)32-16-13-12-14-17-32/h12-14,16-17,25-26,29-31,33-38H,5-6,9-11,15,18-24H2,1-4,7-8H3/t25-,26-,29-,30+,31-,33-,34?,35+,36-,37?/m1/s1
InChIKeyWTCKUWFGEBTIEH-WQCOXMJWSA-N
MW697.01 g/mol
LogP7.28
Rot. Bonds20

About [(3R,5R)-8-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-1-[(2S,5S)-5-butyl-3-methylideneoxolan-2-yl]-7-hydroxy-5-methyl-6-methylideneoctan-3-yl] methanesulfonate

[(3R,5R)-8-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-1-[(2S,5S)-5-butyl-3-methylideneoxolan-2-yl]-7-hydroxy-5-methyl-6-methylideneoctan-3-yl] methanesulfonate (PubChem CID 58077830) has the molecular formula C37H60O8S2 and a molecular weight of 697.01 g/mol. Its IUPAC name is [(3R,5R)-8-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-1-[(2S,5S)-5-butyl-3-methylideneoxolan-2-yl]-7-hydroxy-5-methyl-6-methylideneoctan-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(3R,5R)-8-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-1-[(2S,5S)-5-butyl-3-methylideneoxolan-2-yl]-7-hydroxy-5-methyl-6-methylideneoctan-3-yl] methanesulfonate
PubChem CID58077830
Molecular FormulaC37H60O8S2
Molecular Weight697.01 g/mol
Exact Mass696.37
IUPAC Name[(3R,5R)-8-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-1-[(2S,5S)-5-butyl-3-methylideneoxolan-2-yl]-7-hydroxy-5-methyl-6-methylideneoctan-3-yl] methanesulfonate
SMILESC=C(C(O)CC1O[C@H](C[C@H](C)CC)[C@H](C)[C@H]1CS(=O)(=O)c1ccccc1)[C@H](C)C[C@@H](CC[C@@H]1O[C@@H](CCCC)CC1=C)OS(C)(=O)=O
InChIInChI=1S/C37H60O8S2/c1-9-11-15-30-22-27(5)35(43-30)19-18-31(45-46(8,39)40)21-26(4)28(6)34(38)23-37-33(29(7)36(44-37)20-25(3)10-2)24-47(41,42)32-16-13-12-14-17-32/h12-14,16-17,25-26,29-31,33-38H,5-6,9-11,15,18-24H2,1-4,7-8H3/t25-,26-,29-,30+,31-,33-,34?,35+,36-,37?/m1/s1
InChIKeyWTCKUWFGEBTIEH-WQCOXMJWSA-N
XLogP7.28
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.01
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3R,5R)-8-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-1-[(2S,5S)-5-butyl-3-methylideneoxolan-2-yl]-7-hydroxy-5-methyl-6-methylideneoctan-3-yl] methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-8-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-1-[(2S,5S)-5-butyl-3-methylideneoxolan-2-yl]-7-hydroxy-5-methyl-6-methylideneoctan-3-yl] methanesulfonate?
The IUPAC name of [(3R,5R)-8-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-1-[(2S,5S)-5-butyl-3-methylideneoxolan-2-yl]-7-hydroxy-5-methyl-6-methylideneoctan-3-yl] methanesulfonate (CID 58077830) is [(3R,5R)-8-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-1-[(2S,5S)-5-butyl-3-methylideneoxolan-2-yl]-7-hydroxy-5-methyl-6-methylideneoctan-3-yl] methanesulfonate.
What is the SMILES notation for [(3R,5R)-8-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-1-[(2S,5S)-5-butyl-3-methylideneoxolan-2-yl]-7-hydroxy-5-methyl-6-methylideneoctan-3-yl] methanesulfonate?
The canonical SMILES for [(3R,5R)-8-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-1-[(2S,5S)-5-butyl-3-methylideneoxolan-2-yl]-7-hydroxy-5-methyl-6-methylideneoctan-3-yl] methanesulfonate is C=C(C(O)CC1O[C@H](C[C@H](C)CC)[C@H](C)[C@H]1CS(=O)(=O)c1ccccc1)[C@H](C)C[C@@H](CC[C@@H]1O[C@@H](CCCC)CC1=C)OS(C)(=O)=O.
What is the InChIKey of [(3R,5R)-8-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-1-[(2S,5S)-5-butyl-3-methylideneoxolan-2-yl]-7-hydroxy-5-methyl-6-methylideneoctan-3-yl] methanesulfonate?
The InChIKey is WTCKUWFGEBTIEH-WQCOXMJWSA-N. The full InChI is InChI=1S/C37H60O8S2/c1-9-11-15-30-22-27(5)35(43-30)19-18-31(45-46(8,39)40)21-26(4)28(6)34(38)23-37-33(29(7)36(44-37)20-25(3)10-2)24-47(41,42)32-16-13-12-14-17-32/h12-14,16-17,25-26,29-31,33-38H,5-6,9-11,15,18-24H2,1-4,7-8H3/t25-,26-,29-,30+,31-,33-,34?,35+,36-,37?/m1/s1.
What are the key properties of [(3R,5R)-8-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-1-[(2S,5S)-5-butyl-3-methylideneoxolan-2-yl]-7-hydroxy-5-methyl-6-methylideneoctan-3-yl] methanesulfonate?
[(3R,5R)-8-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-1-[(2S,5S)-5-butyl-3-methylideneoxolan-2-yl]-7-hydroxy-5-methyl-6-methylideneoctan-3-yl] methanesulfonate has a molecular weight of 697.01 g/mol, XLogP of 7.28, 20 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-8-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-1-[(2S,5S)-5-butyl-3-methylideneoxolan-2-yl]-7-hydroxy-5-methyl-6-methylideneoctan-3-yl] methanesulfonate is sourced from PubChem (CID 58077830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).