2-methyl-2-(3-methylbutoxy)-8-propan-2-yloxy-4-[3-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylsulfanyl]propyl]octan-3-one

C32H60O13S — CID 134458484

IUPAC2-methyl-2-(3-methylbutoxy)-8-propan-2-yloxy-4-[3-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylsulfanyl]propyl]octan-3-one
SMILESCC(C)CCOC(C)(C)C(=O)C(CCCCOC(C)C)CCCSC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C32H60O13S/c1-18(2)12-14-42-32(5,6)29(40)20(10-7-8-13-41-19(3)4)11-9-15-46-17-22-24(35)26(37)28(39)31(44-22)45-30-27(38)25(36)23(34)21(16-33)43-30/h18-28,30-31,33-39H,7-17H2,1-6H3/t20?,21-,22-,23-,24-,25+,26+,27-,28-,30-,31-/m1/s1
InChIKeyVIOLULGQKACEKP-VDOTYPFESA-N
MW684.89 g/mol
LogP0.75
Rot. Bonds21

About 2-methyl-2-(3-methylbutoxy)-8-propan-2-yloxy-4-[3-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylsulfanyl]propyl]octan-3-one

2-methyl-2-(3-methylbutoxy)-8-propan-2-yloxy-4-[3-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylsulfanyl]propyl]octan-3-one (PubChem CID 134458484) has the molecular formula C32H60O13S and a molecular weight of 684.89 g/mol. Its IUPAC name is 2-methyl-2-(3-methylbutoxy)-8-propan-2-yloxy-4-[3-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylsulfanyl]propyl]octan-3-one.

Molecular Properties

Compound Name2-methyl-2-(3-methylbutoxy)-8-propan-2-yloxy-4-[3-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylsulfanyl]propyl]octan-3-one
PubChem CID134458484
Molecular FormulaC32H60O13S
Molecular Weight684.89 g/mol
Exact Mass684.38
IUPAC Name2-methyl-2-(3-methylbutoxy)-8-propan-2-yloxy-4-[3-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylsulfanyl]propyl]octan-3-one
SMILESCC(C)CCOC(C)(C)C(=O)C(CCCCOC(C)C)CCCSC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C32H60O13S/c1-18(2)12-14-42-32(5,6)29(40)20(10-7-8-13-41-19(3)4)11-9-15-46-17-22-24(35)26(37)28(39)31(44-22)45-30-27(38)25(36)23(34)21(16-33)43-30/h18-28,30-31,33-39H,7-17H2,1-6H3/t20?,21-,22-,23-,24-,25+,26+,27-,28-,30-,31-/m1/s1
InChIKeyVIOLULGQKACEKP-VDOTYPFESA-N
XLogP0.75
TPSA204.83 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500684.89
LogP ≤ 50.75
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-methyl-2-(3-methylbutoxy)-8-propan-2-yloxy-4-[3-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylsulfanyl]propyl]octan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(3-methylbutoxy)-8-propan-2-yloxy-4-[3-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylsulfanyl]propyl]octan-3-one?
The IUPAC name of 2-methyl-2-(3-methylbutoxy)-8-propan-2-yloxy-4-[3-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylsulfanyl]propyl]octan-3-one (CID 134458484) is 2-methyl-2-(3-methylbutoxy)-8-propan-2-yloxy-4-[3-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylsulfanyl]propyl]octan-3-one.
What is the SMILES notation for 2-methyl-2-(3-methylbutoxy)-8-propan-2-yloxy-4-[3-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylsulfanyl]propyl]octan-3-one?
The canonical SMILES for 2-methyl-2-(3-methylbutoxy)-8-propan-2-yloxy-4-[3-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylsulfanyl]propyl]octan-3-one is CC(C)CCOC(C)(C)C(=O)C(CCCCOC(C)C)CCCSC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 2-methyl-2-(3-methylbutoxy)-8-propan-2-yloxy-4-[3-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylsulfanyl]propyl]octan-3-one?
The InChIKey is VIOLULGQKACEKP-VDOTYPFESA-N. The full InChI is InChI=1S/C32H60O13S/c1-18(2)12-14-42-32(5,6)29(40)20(10-7-8-13-41-19(3)4)11-9-15-46-17-22-24(35)26(37)28(39)31(44-22)45-30-27(38)25(36)23(34)21(16-33)43-30/h18-28,30-31,33-39H,7-17H2,1-6H3/t20?,21-,22-,23-,24-,25+,26+,27-,28-,30-,31-/m1/s1.
What are the key properties of 2-methyl-2-(3-methylbutoxy)-8-propan-2-yloxy-4-[3-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylsulfanyl]propyl]octan-3-one?
2-methyl-2-(3-methylbutoxy)-8-propan-2-yloxy-4-[3-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylsulfanyl]propyl]octan-3-one has a molecular weight of 684.89 g/mol, XLogP of 0.75, 21 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(3-methylbutoxy)-8-propan-2-yloxy-4-[3-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylsulfanyl]propyl]octan-3-one is sourced from PubChem (CID 134458484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).