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

C37H60O5S — CID 58370605

IUPAC(3R,5R,7R)-8-[(2S,3R,4R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-1-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-5,7-dimethyl-6-methylideneoctan-3-ol
SMILESC=C1C[C@H](CCCC)OC1CC[C@@H](O)C[C@@H](C)C(=C)[C@H](C)C[C@@H]1OC(C[C@H](C)CC)[C@H](C)[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C37H60O5S/c1-9-11-15-32-22-28(6)35(41-32)19-18-31(38)21-26(4)29(7)27(5)23-37-34(30(8)36(42-37)20-25(3)10-2)24-43(39,40)33-16-13-12-14-17-33/h12-14,16-17,25-27,30-32,34-38H,6-7,9-11,15,18-24H2,1-5,8H3/t25-,26-,27-,30-,31-,32+,34-,35?,36?,37+/m1/s1
InChIKeyPEEPRFJJJJPZRK-LZVBMVFOSA-N
MW616.95 g/mol
LogP8.57
Rot. Bonds18

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

(3R,5R,7R)-8-[(2S,3R,4R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-1-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-5,7-dimethyl-6-methylideneoctan-3-ol (PubChem CID 58370605) has the molecular formula C37H60O5S and a molecular weight of 616.95 g/mol. Its IUPAC name is (3R,5R,7R)-8-[(2S,3R,4R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-1-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-5,7-dimethyl-6-methylideneoctan-3-ol.

Molecular Properties

Compound Name(3R,5R,7R)-8-[(2S,3R,4R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-1-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-5,7-dimethyl-6-methylideneoctan-3-ol
PubChem CID58370605
Molecular FormulaC37H60O5S
Molecular Weight616.95 g/mol
Exact Mass616.42
IUPAC Name(3R,5R,7R)-8-[(2S,3R,4R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-1-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-5,7-dimethyl-6-methylideneoctan-3-ol
SMILESC=C1C[C@H](CCCC)OC1CC[C@@H](O)C[C@@H](C)C(=C)[C@H](C)C[C@@H]1OC(C[C@H](C)CC)[C@H](C)[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C37H60O5S/c1-9-11-15-32-22-28(6)35(41-32)19-18-31(38)21-26(4)29(7)27(5)23-37-34(30(8)36(42-37)20-25(3)10-2)24-43(39,40)33-16-13-12-14-17-33/h12-14,16-17,25-27,30-32,34-38H,6-7,9-11,15,18-24H2,1-5,8H3/t25-,26-,27-,30-,31-,32+,34-,35?,36?,37+/m1/s1
InChIKeyPEEPRFJJJJPZRK-LZVBMVFOSA-N
XLogP8.57
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.95
LogP ≤ 58.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3R,5R,7R)-8-[(2S,3R,4R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-1-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-5,7-dimethyl-6-methylideneoctan-3-ol?
The IUPAC name of (3R,5R,7R)-8-[(2S,3R,4R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-1-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-5,7-dimethyl-6-methylideneoctan-3-ol (CID 58370605) is (3R,5R,7R)-8-[(2S,3R,4R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-1-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-5,7-dimethyl-6-methylideneoctan-3-ol.
What is the SMILES notation for (3R,5R,7R)-8-[(2S,3R,4R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-1-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-5,7-dimethyl-6-methylideneoctan-3-ol?
The canonical SMILES for (3R,5R,7R)-8-[(2S,3R,4R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-1-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-5,7-dimethyl-6-methylideneoctan-3-ol is C=C1C[C@H](CCCC)OC1CC[C@@H](O)C[C@@H](C)C(=C)[C@H](C)C[C@@H]1OC(C[C@H](C)CC)[C@H](C)[C@H]1CS(=O)(=O)c1ccccc1.
What is the InChIKey of (3R,5R,7R)-8-[(2S,3R,4R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-1-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-5,7-dimethyl-6-methylideneoctan-3-ol?
The InChIKey is PEEPRFJJJJPZRK-LZVBMVFOSA-N. The full InChI is InChI=1S/C37H60O5S/c1-9-11-15-32-22-28(6)35(41-32)19-18-31(38)21-26(4)29(7)27(5)23-37-34(30(8)36(42-37)20-25(3)10-2)24-43(39,40)33-16-13-12-14-17-33/h12-14,16-17,25-27,30-32,34-38H,6-7,9-11,15,18-24H2,1-5,8H3/t25-,26-,27-,30-,31-,32+,34-,35?,36?,37+/m1/s1.
What are the key properties of (3R,5R,7R)-8-[(2S,3R,4R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-1-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-5,7-dimethyl-6-methylideneoctan-3-ol?
(3R,5R,7R)-8-[(2S,3R,4R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-1-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-5,7-dimethyl-6-methylideneoctan-3-ol has a molecular weight of 616.95 g/mol, XLogP of 8.57, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,7R)-8-[(2S,3R,4R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-1-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-5,7-dimethyl-6-methylideneoctan-3-ol is sourced from PubChem (CID 58370605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).