(E)-4-[1,2-dihydroxy-2,6,6-trimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]but-3-en-2-one

C19H32O9 — CID 131752765

IUPAC(E)-4-[1,2-dihydroxy-2,6,6-trimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]but-3-en-2-one
SMILESCC(=O)/C=C/C1(O)C(C)(C)CC(OC2OC(CO)C(O)C(O)C2O)CC1(C)O
InChIInChI=1S/C19H32O9/c1-10(21)5-6-19(26)17(2,3)7-11(8-18(19,4)25)27-16-15(24)14(23)13(22)12(9-20)28-16/h5-6,11-16,20,22-26H,7-9H2,1-4H3/b6-5+
InChIKeyPASRVRCWYGWSDQ-AATRIKPKSA-N
MW404.46 g/mol
LogP-1.38
Rot. Bonds5

About (E)-4-[1,2-dihydroxy-2,6,6-trimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]but-3-en-2-one

(E)-4-[1,2-dihydroxy-2,6,6-trimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]but-3-en-2-one (PubChem CID 131752765) has the molecular formula C19H32O9 and a molecular weight of 404.46 g/mol. Its IUPAC name is (E)-4-[1,2-dihydroxy-2,6,6-trimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[1,2-dihydroxy-2,6,6-trimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]but-3-en-2-one
PubChem CID131752765
Molecular FormulaC19H32O9
Molecular Weight404.46 g/mol
Exact Mass404.20
IUPAC Name(E)-4-[1,2-dihydroxy-2,6,6-trimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]but-3-en-2-one
SMILESCC(=O)/C=C/C1(O)C(C)(C)CC(OC2OC(CO)C(O)C(O)C2O)CC1(C)O
InChIInChI=1S/C19H32O9/c1-10(21)5-6-19(26)17(2,3)7-11(8-18(19,4)25)27-16-15(24)14(23)13(22)12(9-20)28-16/h5-6,11-16,20,22-26H,7-9H2,1-4H3/b6-5+
InChIKeyPASRVRCWYGWSDQ-AATRIKPKSA-N
XLogP-1.38
TPSA156.91 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.46
LogP ≤ 5-1.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[1,2-dihydroxy-2,6,6-trimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]but-3-en-2-one?
The IUPAC name of (E)-4-[1,2-dihydroxy-2,6,6-trimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]but-3-en-2-one (CID 131752765) is (E)-4-[1,2-dihydroxy-2,6,6-trimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[1,2-dihydroxy-2,6,6-trimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]but-3-en-2-one?
The canonical SMILES for (E)-4-[1,2-dihydroxy-2,6,6-trimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]but-3-en-2-one is CC(=O)/C=C/C1(O)C(C)(C)CC(OC2OC(CO)C(O)C(O)C2O)CC1(C)O.
What is the InChIKey of (E)-4-[1,2-dihydroxy-2,6,6-trimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]but-3-en-2-one?
The InChIKey is PASRVRCWYGWSDQ-AATRIKPKSA-N. The full InChI is InChI=1S/C19H32O9/c1-10(21)5-6-19(26)17(2,3)7-11(8-18(19,4)25)27-16-15(24)14(23)13(22)12(9-20)28-16/h5-6,11-16,20,22-26H,7-9H2,1-4H3/b6-5+.
What are the key properties of (E)-4-[1,2-dihydroxy-2,6,6-trimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]but-3-en-2-one?
(E)-4-[1,2-dihydroxy-2,6,6-trimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]but-3-en-2-one has a molecular weight of 404.46 g/mol, XLogP of -1.38, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[1,2-dihydroxy-2,6,6-trimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]but-3-en-2-one is sourced from PubChem (CID 131752765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).