3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)decyl]pyran-4-one;3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)dodecyl]pyran-4-one;3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)undecyl]pyran-4-one

C75H99N3O12 — CID 157309360

IUPAC3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)decyl]pyran-4-one;3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)dodecyl]pyran-4-one;3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)undecyl]pyran-4-one
SMILESCCCCCCCCCC(c1oc(CO)cc(=O)c1O)c1c[nH]c2ccccc12.CCCCCCCCCCC(c1oc(CO)cc(=O)c1O)c1c[nH]c2ccccc12.CCCCCCCCCCCC(c1oc(CO)cc(=O)c1O)c1c[nH]c2ccccc12
InChIInChI=1S/C26H35NO4.C25H33NO4.C24H31NO4/c1-2-3-4-5-6-7-8-9-10-14-21(22-17-27-23-15-12-11-13-20(22)23)26-25(30)24(29)16-19(18-28)31-26;1-2-3-4-5-6-7-8-9-13-20(21-16-26-22-14-11-10-12-19(21)22)25-24(29)23(28)15-18(17-27)30-25;1-2-3-4-5-6-7-8-12-19(20-15-25-21-13-10-9-11-18(20)21)24-23(28)22(27)14-17(16-26)29-24/h11-13,15-17,21,27-28,30H,2-10,14,18H2,1H3;10-12,14-16,20,26-27,29H,2-9,13,17H2,1H3;9-11,13-15,19,25-26,28H,2-8,12,16H2,1H3
InChIKeyBCVXEJDMAPFAPH-UHFFFAOYSA-N
MW1234.63 g/mol
LogP17.95
Rot. Bonds36

About 3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)decyl]pyran-4-one;3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)dodecyl]pyran-4-one;3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)undecyl]pyran-4-one

3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)decyl]pyran-4-one;3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)dodecyl]pyran-4-one;3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)undecyl]pyran-4-one (PubChem CID 157309360) has the molecular formula C75H99N3O12 and a molecular weight of 1234.63 g/mol. Its IUPAC name is 3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)decyl]pyran-4-one;3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)dodecyl]pyran-4-one;3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)undecyl]pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)decyl]pyran-4-one;3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)dodecyl]pyran-4-one;3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)undecyl]pyran-4-one
PubChem CID157309360
Molecular FormulaC75H99N3O12
Molecular Weight1234.63 g/mol
Exact Mass1233.72
IUPAC Name3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)decyl]pyran-4-one;3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)dodecyl]pyran-4-one;3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)undecyl]pyran-4-one
SMILESCCCCCCCCCC(c1oc(CO)cc(=O)c1O)c1c[nH]c2ccccc12.CCCCCCCCCCC(c1oc(CO)cc(=O)c1O)c1c[nH]c2ccccc12.CCCCCCCCCCCC(c1oc(CO)cc(=O)c1O)c1c[nH]c2ccccc12
InChIInChI=1S/C26H35NO4.C25H33NO4.C24H31NO4/c1-2-3-4-5-6-7-8-9-10-14-21(22-17-27-23-15-12-11-13-20(22)23)26-25(30)24(29)16-19(18-28)31-26;1-2-3-4-5-6-7-8-9-13-20(21-16-26-22-14-11-10-12-19(21)22)25-24(29)23(28)15-18(17-27)30-25;1-2-3-4-5-6-7-8-12-19(20-15-25-21-13-10-9-11-18(20)21)24-23(28)22(27)14-17(16-26)29-24/h11-13,15-17,21,27-28,30H,2-10,14,18H2,1H3;10-12,14-16,20,26-27,29H,2-9,13,17H2,1H3;9-11,13-15,19,25-26,28H,2-8,12,16H2,1H3
InChIKeyBCVXEJDMAPFAPH-UHFFFAOYSA-N
XLogP17.95
TPSA259.38 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds36
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001234.63
LogP ≤ 517.95
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)decyl]pyran-4-one;3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)dodecyl]pyran-4-one;3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)undecyl]pyran-4-one?
The IUPAC name of 3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)decyl]pyran-4-one;3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)dodecyl]pyran-4-one;3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)undecyl]pyran-4-one (CID 157309360) is 3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)decyl]pyran-4-one;3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)dodecyl]pyran-4-one;3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)undecyl]pyran-4-one.
What is the SMILES notation for 3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)decyl]pyran-4-one;3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)dodecyl]pyran-4-one;3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)undecyl]pyran-4-one?
The canonical SMILES for 3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)decyl]pyran-4-one;3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)dodecyl]pyran-4-one;3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)undecyl]pyran-4-one is CCCCCCCCCC(c1oc(CO)cc(=O)c1O)c1c[nH]c2ccccc12.CCCCCCCCCCC(c1oc(CO)cc(=O)c1O)c1c[nH]c2ccccc12.CCCCCCCCCCCC(c1oc(CO)cc(=O)c1O)c1c[nH]c2ccccc12.
What is the InChIKey of 3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)decyl]pyran-4-one;3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)dodecyl]pyran-4-one;3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)undecyl]pyran-4-one?
The InChIKey is BCVXEJDMAPFAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO4.C25H33NO4.C24H31NO4/c1-2-3-4-5-6-7-8-9-10-14-21(22-17-27-23-15-12-11-13-20(22)23)26-25(30)24(29)16-19(18-28)31-26;1-2-3-4-5-6-7-8-9-13-20(21-16-26-22-14-11-10-12-19(21)22)25-24(29)23(28)15-18(17-27)30-25;1-2-3-4-5-6-7-8-12-19(20-15-25-21-13-10-9-11-18(20)21)24-23(28)22(27)14-17(16-26)29-24/h11-13,15-17,21,27-28,30H,2-10,14,18H2,1H3;10-12,14-16,20,26-27,29H,2-9,13,17H2,1H3;9-11,13-15,19,25-26,28H,2-8,12,16H2,1H3.
What are the key properties of 3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)decyl]pyran-4-one;3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)dodecyl]pyran-4-one;3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)undecyl]pyran-4-one?
3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)decyl]pyran-4-one;3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)dodecyl]pyran-4-one;3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)undecyl]pyran-4-one has a molecular weight of 1234.63 g/mol, XLogP of 17.95, 36 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)decyl]pyran-4-one;3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)dodecyl]pyran-4-one;3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)undecyl]pyran-4-one is sourced from PubChem (CID 157309360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).