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

C19H32O7 — CID 14135394

IUPAC3,5,5-trimethyl-4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one
SMILESCC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C19H32O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h7,11,13-18,20,22-24H,5-6,8-9H2,1-4H3
InChIKeyNYLNHNDMNOPWAZ-UHFFFAOYSA-N
MW372.46 g/mol
LogP0.53
Rot. Bonds6

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

3,5,5-trimethyl-4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one (PubChem CID 14135394) has the molecular formula C19H32O7 and a molecular weight of 372.46 g/mol. Its IUPAC name is 3,5,5-trimethyl-4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3,5,5-trimethyl-4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one
PubChem CID14135394
Molecular FormulaC19H32O7
Molecular Weight372.46 g/mol
Exact Mass372.21
IUPAC Name3,5,5-trimethyl-4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one
SMILESCC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C19H32O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h7,11,13-18,20,22-24H,5-6,8-9H2,1-4H3
InChIKeyNYLNHNDMNOPWAZ-UHFFFAOYSA-N
XLogP0.53
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 ≤ 50.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,5,5-trimethyl-4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one?
The IUPAC name of 3,5,5-trimethyl-4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one (CID 14135394) is 3,5,5-trimethyl-4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3,5,5-trimethyl-4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one?
The canonical SMILES for 3,5,5-trimethyl-4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one is CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 3,5,5-trimethyl-4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one?
The InChIKey is NYLNHNDMNOPWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h7,11,13-18,20,22-24H,5-6,8-9H2,1-4H3.
What are the key properties of 3,5,5-trimethyl-4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one?
3,5,5-trimethyl-4-[3-[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 0.53, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethyl-4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one is sourced from PubChem (CID 14135394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).