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

C19H32O8 — CID 72791584

IUPAC3-(hydroxymethyl)-5,5-dimethyl-4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one
SMILESCC(CCC1C(CO)=CC(=O)CC1(C)C)OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C19H32O8/c1-10(26-18-17(25)16(24)15(23)14(9-21)27-18)4-5-13-11(8-20)6-12(22)7-19(13,2)3/h6,10,13-18,20-21,23-25H,4-5,7-9H2,1-3H3
InChIKeyZZFQYZCZBBRLTI-UHFFFAOYSA-N
MW388.46 g/mol
LogP-0.49
Rot. Bonds7

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

3-(hydroxymethyl)-5,5-dimethyl-4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one (PubChem CID 72791584) has the molecular formula C19H32O8 and a molecular weight of 388.46 g/mol. Its IUPAC name is 3-(hydroxymethyl)-5,5-dimethyl-4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(hydroxymethyl)-5,5-dimethyl-4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one
PubChem CID72791584
Molecular FormulaC19H32O8
Molecular Weight388.46 g/mol
Exact Mass388.21
IUPAC Name3-(hydroxymethyl)-5,5-dimethyl-4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one
SMILESCC(CCC1C(CO)=CC(=O)CC1(C)C)OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C19H32O8/c1-10(26-18-17(25)16(24)15(23)14(9-21)27-18)4-5-13-11(8-20)6-12(22)7-19(13,2)3/h6,10,13-18,20-21,23-25H,4-5,7-9H2,1-3H3
InChIKeyZZFQYZCZBBRLTI-UHFFFAOYSA-N
XLogP-0.49
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 5-0.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-5,5-dimethyl-4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one?
The IUPAC name of 3-(hydroxymethyl)-5,5-dimethyl-4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one (CID 72791584) is 3-(hydroxymethyl)-5,5-dimethyl-4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-(hydroxymethyl)-5,5-dimethyl-4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-(hydroxymethyl)-5,5-dimethyl-4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one is CC(CCC1C(CO)=CC(=O)CC1(C)C)OC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 3-(hydroxymethyl)-5,5-dimethyl-4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one?
The InChIKey is ZZFQYZCZBBRLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O8/c1-10(26-18-17(25)16(24)15(23)14(9-21)27-18)4-5-13-11(8-20)6-12(22)7-19(13,2)3/h6,10,13-18,20-21,23-25H,4-5,7-9H2,1-3H3.
What are the key properties of 3-(hydroxymethyl)-5,5-dimethyl-4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one?
3-(hydroxymethyl)-5,5-dimethyl-4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one has a molecular weight of 388.46 g/mol, XLogP of -0.49, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-5,5-dimethyl-4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one is sourced from PubChem (CID 72791584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).