3-hydroxy-2-[1-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]undecyl]-6-(hydroxymethyl)pyran-4-one

C23H32O8 — CID 66572010

IUPAC3-hydroxy-2-[1-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]undecyl]-6-(hydroxymethyl)pyran-4-one
SMILESCCCCCCCCCCC(c1oc(CO)cc(=O)c1O)c1oc(CO)cc(=O)c1O
InChIInChI=1S/C23H32O8/c1-2-3-4-5-6-7-8-9-10-17(22-20(28)18(26)11-15(13-24)30-22)23-21(29)19(27)12-16(14-25)31-23/h11-12,17,24-25,28-29H,2-10,13-14H2,1H3
InChIKeyRPLQLNRMPSQGBS-UHFFFAOYSA-N
MW436.50 g/mol
LogP3.65
Rot. Bonds13

About 3-hydroxy-2-[1-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]undecyl]-6-(hydroxymethyl)pyran-4-one

3-hydroxy-2-[1-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]undecyl]-6-(hydroxymethyl)pyran-4-one (PubChem CID 66572010) has the molecular formula C23H32O8 and a molecular weight of 436.50 g/mol. Its IUPAC name is 3-hydroxy-2-[1-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]undecyl]-6-(hydroxymethyl)pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-2-[1-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]undecyl]-6-(hydroxymethyl)pyran-4-one
PubChem CID66572010
Molecular FormulaC23H32O8
Molecular Weight436.50 g/mol
Exact Mass436.21
IUPAC Name3-hydroxy-2-[1-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]undecyl]-6-(hydroxymethyl)pyran-4-one
SMILESCCCCCCCCCCC(c1oc(CO)cc(=O)c1O)c1oc(CO)cc(=O)c1O
InChIInChI=1S/C23H32O8/c1-2-3-4-5-6-7-8-9-10-17(22-20(28)18(26)11-15(13-24)30-22)23-21(29)19(27)12-16(14-25)31-23/h11-12,17,24-25,28-29H,2-10,13-14H2,1H3
InChIKeyRPLQLNRMPSQGBS-UHFFFAOYSA-N
XLogP3.65
TPSA141.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-Hydroxy-2-[1-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]butyl]-6-(hydroxymethyl)pyran-4-one
CID 11089039
6,6'-(Pentane-1,1-diyl)bis(5-hydroxy-2-(hydroxymethyl)-4H-pyran-4-one)
CID 139083307
4-(1-Cyclopenten-1-yl)-4-hydroxy-2,3-diisopropoxy-6-methoxy-5-methyl-2,5-cyclohexadien-1-one
CID 10806795
2-(Hydroxymethyl)-5-(2-octyldecoxy)pyran-4-one
CID 19019403
(4S)-4-(cyclopenten-1-yl)-4-hydroxy-2-methoxy-3-methyl-5,6-di(propan-2-yloxy)cyclohexa-2,5-dien-1-one
CID 92981906
(4R)-4-(cyclopenten-1-yl)-4-hydroxy-2-methoxy-3-methyl-5,6-di(propan-2-yloxy)cyclohexa-2,5-dien-1-one
CID 92981907

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[1-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]undecyl]-6-(hydroxymethyl)pyran-4-one?
The IUPAC name of 3-hydroxy-2-[1-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]undecyl]-6-(hydroxymethyl)pyran-4-one (CID 66572010) is 3-hydroxy-2-[1-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]undecyl]-6-(hydroxymethyl)pyran-4-one.
What is the SMILES notation for 3-hydroxy-2-[1-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]undecyl]-6-(hydroxymethyl)pyran-4-one?
The canonical SMILES for 3-hydroxy-2-[1-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]undecyl]-6-(hydroxymethyl)pyran-4-one is CCCCCCCCCCC(c1oc(CO)cc(=O)c1O)c1oc(CO)cc(=O)c1O.
What is the InChIKey of 3-hydroxy-2-[1-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]undecyl]-6-(hydroxymethyl)pyran-4-one?
The InChIKey is RPLQLNRMPSQGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O8/c1-2-3-4-5-6-7-8-9-10-17(22-20(28)18(26)11-15(13-24)30-22)23-21(29)19(27)12-16(14-25)31-23/h11-12,17,24-25,28-29H,2-10,13-14H2,1H3.
What are the key properties of 3-hydroxy-2-[1-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]undecyl]-6-(hydroxymethyl)pyran-4-one?
3-hydroxy-2-[1-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]undecyl]-6-(hydroxymethyl)pyran-4-one has a molecular weight of 436.50 g/mol, XLogP of 3.65, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[1-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]undecyl]-6-(hydroxymethyl)pyran-4-one is sourced from PubChem (CID 66572010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).