4-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]butane-1,2-diol

C30H46O9S — CID 130354929

IUPAC4-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]butane-1,2-diol
SMILESC=C1C(C[C@@H]2O[C@H](CC3COC(C)(C)O3)[C@H](OC)[C@H]2CS(=O)(=O)c2ccccc2)O[C@@H](CCC(O)CO)C[C@H]1C
InChIInChI=1S/C30H46O9S/c1-19-13-22(12-11-21(32)16-31)37-26(20(19)2)15-27-25(18-40(33,34)24-9-7-6-8-10-24)29(35-5)28(38-27)14-23-17-36-30(3,4)39-23/h6-10,19,21-23,25-29,31-32H,2,11-18H2,1,3-5H3/t19-,21?,22+,23?,25+,26?,27+,28-,29-/m1/s1
InChIKeyMGPJNXQHKSONHF-DGMZYWHUSA-N
MW582.76 g/mol
LogP3.27
Rot. Bonds12

About 4-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]butane-1,2-diol

4-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]butane-1,2-diol (PubChem CID 130354929) has the molecular formula C30H46O9S and a molecular weight of 582.76 g/mol. Its IUPAC name is 4-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]butane-1,2-diol.

Molecular Properties

Compound Name4-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]butane-1,2-diol
PubChem CID130354929
Molecular FormulaC30H46O9S
Molecular Weight582.76 g/mol
Exact Mass582.29
IUPAC Name4-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]butane-1,2-diol
SMILESC=C1C(C[C@@H]2O[C@H](CC3COC(C)(C)O3)[C@H](OC)[C@H]2CS(=O)(=O)c2ccccc2)O[C@@H](CCC(O)CO)C[C@H]1C
InChIInChI=1S/C30H46O9S/c1-19-13-22(12-11-21(32)16-31)37-26(20(19)2)15-27-25(18-40(33,34)24-9-7-6-8-10-24)29(35-5)28(38-27)14-23-17-36-30(3,4)39-23/h6-10,19,21-23,25-29,31-32H,2,11-18H2,1,3-5H3/t19-,21?,22+,23?,25+,26?,27+,28-,29-/m1/s1
InChIKeyMGPJNXQHKSONHF-DGMZYWHUSA-N
XLogP3.27
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.76
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]butane-1,2-diol?
The IUPAC name of 4-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]butane-1,2-diol (CID 130354929) is 4-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]butane-1,2-diol.
What is the SMILES notation for 4-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]butane-1,2-diol?
The canonical SMILES for 4-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]butane-1,2-diol is C=C1C(C[C@@H]2O[C@H](CC3COC(C)(C)O3)[C@H](OC)[C@H]2CS(=O)(=O)c2ccccc2)O[C@@H](CCC(O)CO)C[C@H]1C.
What is the InChIKey of 4-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]butane-1,2-diol?
The InChIKey is MGPJNXQHKSONHF-DGMZYWHUSA-N. The full InChI is InChI=1S/C30H46O9S/c1-19-13-22(12-11-21(32)16-31)37-26(20(19)2)15-27-25(18-40(33,34)24-9-7-6-8-10-24)29(35-5)28(38-27)14-23-17-36-30(3,4)39-23/h6-10,19,21-23,25-29,31-32H,2,11-18H2,1,3-5H3/t19-,21?,22+,23?,25+,26?,27+,28-,29-/m1/s1.
What are the key properties of 4-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]butane-1,2-diol?
4-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]butane-1,2-diol has a molecular weight of 582.76 g/mol, XLogP of 3.27, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]butane-1,2-diol is sourced from PubChem (CID 130354929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).