(2R,4R,6S)-1-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-6-chloro-8-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-4-methyl-3-methylideneoctan-2-ol

C37H57ClO7S — CID 161462593

IUPAC(2R,4R,6S)-1-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-6-chloro-8-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-4-methyl-3-methylideneoctan-2-ol
SMILESC=C([C@H](C)C[C@@H](Cl)CC[C@@H]1O[C@@H](CCC2OCCO2)CC1=C)[C@H](O)C[C@@H]1O[C@H](C[C@H](C)CC)[C@H](C)[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C37H57ClO7S/c1-7-24(2)19-35-28(6)32(23-46(40,41)31-11-9-8-10-12-31)36(45-35)22-33(39)27(5)25(3)20-29(38)13-15-34-26(4)21-30(44-34)14-16-37-42-17-18-43-37/h8-12,24-25,28-30,32-37,39H,4-5,7,13-23H2,1-3,6H3/t24-,25-,28-,29+,30+,32-,33-,34+,35-,36+/m1/s1
InChIKeyOTOIJIIUYNMIGI-PMYXXIPUSA-N
MW681.38 g/mol
LogP7.50
Rot. Bonds18

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

(2R,4R,6S)-1-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-6-chloro-8-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-4-methyl-3-methylideneoctan-2-ol (PubChem CID 161462593) has the molecular formula C37H57ClO7S and a molecular weight of 681.38 g/mol. Its IUPAC name is (2R,4R,6S)-1-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-6-chloro-8-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-4-methyl-3-methylideneoctan-2-ol.

Molecular Properties

Compound Name(2R,4R,6S)-1-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-6-chloro-8-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-4-methyl-3-methylideneoctan-2-ol
PubChem CID161462593
Molecular FormulaC37H57ClO7S
Molecular Weight681.38 g/mol
Exact Mass680.35
IUPAC Name(2R,4R,6S)-1-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-6-chloro-8-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-4-methyl-3-methylideneoctan-2-ol
SMILESC=C([C@H](C)C[C@@H](Cl)CC[C@@H]1O[C@@H](CCC2OCCO2)CC1=C)[C@H](O)C[C@@H]1O[C@H](C[C@H](C)CC)[C@H](C)[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C37H57ClO7S/c1-7-24(2)19-35-28(6)32(23-46(40,41)31-11-9-8-10-12-31)36(45-35)22-33(39)27(5)25(3)20-29(38)13-15-34-26(4)21-30(44-34)14-16-37-42-17-18-43-37/h8-12,24-25,28-30,32-37,39H,4-5,7,13-23H2,1-3,6H3/t24-,25-,28-,29+,30+,32-,33-,34+,35-,36+/m1/s1
InChIKeyOTOIJIIUYNMIGI-PMYXXIPUSA-N
XLogP7.50
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.38
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,6S)-1-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-6-chloro-8-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-4-methyl-3-methylideneoctan-2-ol?
The IUPAC name of (2R,4R,6S)-1-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-6-chloro-8-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-4-methyl-3-methylideneoctan-2-ol (CID 161462593) is (2R,4R,6S)-1-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-6-chloro-8-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-4-methyl-3-methylideneoctan-2-ol.
What is the SMILES notation for (2R,4R,6S)-1-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-6-chloro-8-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-4-methyl-3-methylideneoctan-2-ol?
The canonical SMILES for (2R,4R,6S)-1-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-6-chloro-8-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-4-methyl-3-methylideneoctan-2-ol is C=C([C@H](C)C[C@@H](Cl)CC[C@@H]1O[C@@H](CCC2OCCO2)CC1=C)[C@H](O)C[C@@H]1O[C@H](C[C@H](C)CC)[C@H](C)[C@H]1CS(=O)(=O)c1ccccc1.
What is the InChIKey of (2R,4R,6S)-1-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-6-chloro-8-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-4-methyl-3-methylideneoctan-2-ol?
The InChIKey is OTOIJIIUYNMIGI-PMYXXIPUSA-N. The full InChI is InChI=1S/C37H57ClO7S/c1-7-24(2)19-35-28(6)32(23-46(40,41)31-11-9-8-10-12-31)36(45-35)22-33(39)27(5)25(3)20-29(38)13-15-34-26(4)21-30(44-34)14-16-37-42-17-18-43-37/h8-12,24-25,28-30,32-37,39H,4-5,7,13-23H2,1-3,6H3/t24-,25-,28-,29+,30+,32-,33-,34+,35-,36+/m1/s1.
What are the key properties of (2R,4R,6S)-1-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-6-chloro-8-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-4-methyl-3-methylideneoctan-2-ol?
(2R,4R,6S)-1-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-6-chloro-8-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-4-methyl-3-methylideneoctan-2-ol has a molecular weight of 681.38 g/mol, XLogP of 7.50, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,6S)-1-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-6-chloro-8-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-4-methyl-3-methylideneoctan-2-ol is sourced from PubChem (CID 161462593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).