2-hydroxy-7-methyl-4-nonyl-3-octyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one

C26H44O4 — CID 13164186

IUPAC2-hydroxy-7-methyl-4-nonyl-3-octyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one
SMILESCCCCCCCCCC1c2c(cc(C)oc2=O)OC(O)C1CCCCCCCC
InChIInChI=1S/C26H44O4/c1-4-6-8-10-12-14-15-17-21-22(18-16-13-11-9-7-5-2)25(27)30-23-19-20(3)29-26(28)24(21)23/h19,21-22,25,27H,4-18H2,1-3H3
InChIKeyNQBMRJRKXMRRQS-UHFFFAOYSA-N
MW420.63 g/mol
LogP7.25
Rot. Bonds15

About 2-hydroxy-7-methyl-4-nonyl-3-octyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one

2-hydroxy-7-methyl-4-nonyl-3-octyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one (PubChem CID 13164186) has the molecular formula C26H44O4 and a molecular weight of 420.63 g/mol. Its IUPAC name is 2-hydroxy-7-methyl-4-nonyl-3-octyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one.

Molecular Properties

Compound Name2-hydroxy-7-methyl-4-nonyl-3-octyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one
PubChem CID13164186
Molecular FormulaC26H44O4
Molecular Weight420.63 g/mol
Exact Mass420.32
IUPAC Name2-hydroxy-7-methyl-4-nonyl-3-octyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one
SMILESCCCCCCCCCC1c2c(cc(C)oc2=O)OC(O)C1CCCCCCCC
InChIInChI=1S/C26H44O4/c1-4-6-8-10-12-14-15-17-21-22(18-16-13-11-9-7-5-2)25(27)30-23-19-20(3)29-26(28)24(21)23/h19,21-22,25,27H,4-18H2,1-3H3
InChIKeyNQBMRJRKXMRRQS-UHFFFAOYSA-N
XLogP7.25
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.63
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-hydroxy-7-methyl-4-nonyl-3-octyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Pestalopyrone C
CID 156582702
ethyl (3R,4aS,5S,6S)-3-ethoxy-8-[(2E,7E)-9-methoxy-9-oxonona-2,7-dien-2-yl]-5-methyl-4,4a,5,6-tetrahydro-3H-isochromene-6-carboxylate
CID 134864657
ethyl (3R,4R)-4-butyl-2-hydroxy-6-methyl-3-propan-2-yl-3,4-dihydro-2H-pyran-5-carboxylate
CID 135078593
Pestalopyrone A
CID 156582700
3-ethyl-2-hydroxy-7-methyl-4-propyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one
CID 13164183
4-ethyl-2-hydroxy-3,7-dimethyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one
CID 21792861
ethyl 3-(2-hydroxy-5-oxo-2H-furan-3-yl)pentadecanoate
CID 9929226
methyl 2-[(2-hydroxy-5-oxo-2H-furan-3-yl)methyl]tridecanoate
CID 19433165
4-(2-Carboxytridecyl)-5-hydroxy-2(5H)-furanone
CID 19991624
3-(2-hydroxy-5-oxo-2H-furan-3-yl)pentadecanoic acid
CID 20058699
2-hydroxy-3-(2-oxohexadecan-4-yl)-2H-furan-5-one
CID 20058702
methyl (4aR,10aR)-5,7-dihydroxy-3,10-dimethyl-6-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-1,2,4a,4b,8a,10a-hexahydrophenanthrene-9-carboxylate
CID 68099725

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-7-methyl-4-nonyl-3-octyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one?
The IUPAC name of 2-hydroxy-7-methyl-4-nonyl-3-octyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one (CID 13164186) is 2-hydroxy-7-methyl-4-nonyl-3-octyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one.
What is the SMILES notation for 2-hydroxy-7-methyl-4-nonyl-3-octyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one?
The canonical SMILES for 2-hydroxy-7-methyl-4-nonyl-3-octyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one is CCCCCCCCCC1c2c(cc(C)oc2=O)OC(O)C1CCCCCCCC.
What is the InChIKey of 2-hydroxy-7-methyl-4-nonyl-3-octyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one?
The InChIKey is NQBMRJRKXMRRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O4/c1-4-6-8-10-12-14-15-17-21-22(18-16-13-11-9-7-5-2)25(27)30-23-19-20(3)29-26(28)24(21)23/h19,21-22,25,27H,4-18H2,1-3H3.
What are the key properties of 2-hydroxy-7-methyl-4-nonyl-3-octyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one?
2-hydroxy-7-methyl-4-nonyl-3-octyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one has a molecular weight of 420.63 g/mol, XLogP of 7.25, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-7-methyl-4-nonyl-3-octyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one is sourced from PubChem (CID 13164186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).