4-[3-hydroxy-2,6,6-trimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]butan-2-one

C19H32O8 — CID 14539953

IUPAC4-[3-hydroxy-2,6,6-trimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]butan-2-one
SMILESCC(=O)CCC1=C(C)C(O)C(OC2OC(CO)C(O)C(O)C2O)CC1(C)C
InChIInChI=1S/C19H32O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h12-18,20,22-25H,5-8H2,1-4H3
InChIKeyLYZQCLMNFAUXJA-UHFFFAOYSA-N
MW388.46 g/mol
LogP-0.35
Rot. Bonds6

About 4-[3-hydroxy-2,6,6-trimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]butan-2-one

4-[3-hydroxy-2,6,6-trimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]butan-2-one (PubChem CID 14539953) has the molecular formula C19H32O8 and a molecular weight of 388.46 g/mol. Its IUPAC name is 4-[3-hydroxy-2,6,6-trimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]butan-2-one.

Molecular Properties

Compound Name4-[3-hydroxy-2,6,6-trimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]butan-2-one
PubChem CID14539953
Molecular FormulaC19H32O8
Molecular Weight388.46 g/mol
Exact Mass388.21
IUPAC Name4-[3-hydroxy-2,6,6-trimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]butan-2-one
SMILESCC(=O)CCC1=C(C)C(O)C(OC2OC(CO)C(O)C(O)C2O)CC1(C)C
InChIInChI=1S/C19H32O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h12-18,20,22-25H,5-8H2,1-4H3
InChIKeyLYZQCLMNFAUXJA-UHFFFAOYSA-N
XLogP-0.35
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 5-0.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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-[3-hydroxy-2,6,6-trimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]butan-2-one?
The IUPAC name of 4-[3-hydroxy-2,6,6-trimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]butan-2-one (CID 14539953) is 4-[3-hydroxy-2,6,6-trimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]butan-2-one.
What is the SMILES notation for 4-[3-hydroxy-2,6,6-trimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]butan-2-one?
The canonical SMILES for 4-[3-hydroxy-2,6,6-trimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]butan-2-one is CC(=O)CCC1=C(C)C(O)C(OC2OC(CO)C(O)C(O)C2O)CC1(C)C.
What is the InChIKey of 4-[3-hydroxy-2,6,6-trimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]butan-2-one?
The InChIKey is LYZQCLMNFAUXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h12-18,20,22-25H,5-8H2,1-4H3.
What are the key properties of 4-[3-hydroxy-2,6,6-trimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]butan-2-one?
4-[3-hydroxy-2,6,6-trimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]butan-2-one has a molecular weight of 388.46 g/mol, XLogP of -0.35, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-hydroxy-2,6,6-trimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]butan-2-one is sourced from PubChem (CID 14539953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).