2,4,4-trimethyl-3-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one

C19H32O7 — CID 51136393

IUPAC2,4,4-trimethyl-3-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one
SMILESCC1=C(CCC(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1=O
InChIInChI=1S/C19H32O7/c1-10(5-6-12-11(2)13(21)7-8-19(12,3)4)25-18-17(24)16(23)15(22)14(9-20)26-18/h10,14-18,20,22-24H,5-9H2,1-4H3/t10?,14-,15-,16+,17-,18-/m1/s1
InChIKeyMRTYYJWDYPABSE-CAOIYLRSSA-N
MW372.46 g/mol
LogP0.68
Rot. Bonds6

About 2,4,4-trimethyl-3-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one

2,4,4-trimethyl-3-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one (PubChem CID 51136393) has the molecular formula C19H32O7 and a molecular weight of 372.46 g/mol. Its IUPAC name is 2,4,4-trimethyl-3-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name2,4,4-trimethyl-3-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one
PubChem CID51136393
Molecular FormulaC19H32O7
Molecular Weight372.46 g/mol
Exact Mass372.21
IUPAC Name2,4,4-trimethyl-3-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one
SMILESCC1=C(CCC(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1=O
InChIInChI=1S/C19H32O7/c1-10(5-6-12-11(2)13(21)7-8-19(12,3)4)25-18-17(24)16(23)15(22)14(9-20)26-18/h10,14-18,20,22-24H,5-9H2,1-4H3/t10?,14-,15-,16+,17-,18-/m1/s1
InChIKeyMRTYYJWDYPABSE-CAOIYLRSSA-N
XLogP0.68
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2,4,4-trimethyl-3-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethyl-3-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one?
The IUPAC name of 2,4,4-trimethyl-3-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one (CID 51136393) is 2,4,4-trimethyl-3-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one.
What is the SMILES notation for 2,4,4-trimethyl-3-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one?
The canonical SMILES for 2,4,4-trimethyl-3-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one is CC1=C(CCC(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1=O.
What is the InChIKey of 2,4,4-trimethyl-3-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one?
The InChIKey is MRTYYJWDYPABSE-CAOIYLRSSA-N. The full InChI is InChI=1S/C19H32O7/c1-10(5-6-12-11(2)13(21)7-8-19(12,3)4)25-18-17(24)16(23)15(22)14(9-20)26-18/h10,14-18,20,22-24H,5-9H2,1-4H3/t10?,14-,15-,16+,17-,18-/m1/s1.
What are the key properties of 2,4,4-trimethyl-3-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one?
2,4,4-trimethyl-3-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one has a molecular weight of 372.46 g/mol, XLogP of 0.68, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethyl-3-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one is sourced from PubChem (CID 51136393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).