4-hydroxy-5-(hydroxymethyl)-3,5-dimethyl-4-[(E)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one

C19H30O9 — CID 45360189

IUPAC4-hydroxy-5-(hydroxymethyl)-3,5-dimethyl-4-[(E)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one
SMILESCC1=CC(=O)CC(C)(CO)C1(O)/C=C/C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C19H30O9/c1-10-6-12(22)7-18(3,9-21)19(10,26)5-4-11(2)27-17-16(25)15(24)14(23)13(8-20)28-17/h4-6,11,13-17,20-21,23-26H,7-9H2,1-3H3/b5-4+/t11?,13-,14-,15+,16-,17-,18?,19?/m1/s1
InChIKeyDXIYOCNHJLPWQM-JXPYDTCBSA-N
MW402.44 g/mol
LogP-1.60
Rot. Bonds6

About 4-hydroxy-5-(hydroxymethyl)-3,5-dimethyl-4-[(E)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one

4-hydroxy-5-(hydroxymethyl)-3,5-dimethyl-4-[(E)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one (PubChem CID 45360189) has the molecular formula C19H30O9 and a molecular weight of 402.44 g/mol. Its IUPAC name is 4-hydroxy-5-(hydroxymethyl)-3,5-dimethyl-4-[(E)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name4-hydroxy-5-(hydroxymethyl)-3,5-dimethyl-4-[(E)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one
PubChem CID45360189
Molecular FormulaC19H30O9
Molecular Weight402.44 g/mol
Exact Mass402.19
IUPAC Name4-hydroxy-5-(hydroxymethyl)-3,5-dimethyl-4-[(E)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one
SMILESCC1=CC(=O)CC(C)(CO)C1(O)/C=C/C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C19H30O9/c1-10-6-12(22)7-18(3,9-21)19(10,26)5-4-11(2)27-17-16(25)15(24)14(23)13(8-20)28-17/h4-6,11,13-17,20-21,23-26H,7-9H2,1-3H3/b5-4+/t11?,13-,14-,15+,16-,17-,18?,19?/m1/s1
InChIKeyDXIYOCNHJLPWQM-JXPYDTCBSA-N
XLogP-1.60
TPSA156.91 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.44
LogP ≤ 5-1.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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-hydroxy-5-(hydroxymethyl)-3,5-dimethyl-4-[(E)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one?
The IUPAC name of 4-hydroxy-5-(hydroxymethyl)-3,5-dimethyl-4-[(E)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one (CID 45360189) is 4-hydroxy-5-(hydroxymethyl)-3,5-dimethyl-4-[(E)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one.
What is the SMILES notation for 4-hydroxy-5-(hydroxymethyl)-3,5-dimethyl-4-[(E)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one?
The canonical SMILES for 4-hydroxy-5-(hydroxymethyl)-3,5-dimethyl-4-[(E)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one is CC1=CC(=O)CC(C)(CO)C1(O)/C=C/C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 4-hydroxy-5-(hydroxymethyl)-3,5-dimethyl-4-[(E)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one?
The InChIKey is DXIYOCNHJLPWQM-JXPYDTCBSA-N. The full InChI is InChI=1S/C19H30O9/c1-10-6-12(22)7-18(3,9-21)19(10,26)5-4-11(2)27-17-16(25)15(24)14(23)13(8-20)28-17/h4-6,11,13-17,20-21,23-26H,7-9H2,1-3H3/b5-4+/t11?,13-,14-,15+,16-,17-,18?,19?/m1/s1.
What are the key properties of 4-hydroxy-5-(hydroxymethyl)-3,5-dimethyl-4-[(E)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one?
4-hydroxy-5-(hydroxymethyl)-3,5-dimethyl-4-[(E)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one has a molecular weight of 402.44 g/mol, XLogP of -1.60, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-(hydroxymethyl)-3,5-dimethyl-4-[(E)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one is sourced from PubChem (CID 45360189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).