2-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxypentyl]-4-methoxy-2,3-dihydropyran-6-one

C18H30O9 — CID 162964056

IUPAC2-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxypentyl]-4-methoxy-2,3-dihydropyran-6-one
SMILESCCCCC(OC1OC(CO)C(OC)C(O)C1O)C1CC(OC)=CC(=O)O1
InChIInChI=1S/C18H30O9/c1-4-5-6-11(12-7-10(23-2)8-14(20)25-12)26-18-16(22)15(21)17(24-3)13(9-19)27-18/h8,11-13,15-19,21-22H,4-7,9H2,1-3H3
InChIKeyGFAFERGPIWWHDJ-UHFFFAOYSA-N
MW390.43 g/mol
LogP-0.14
Rot. Bonds9

About 2-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxypentyl]-4-methoxy-2,3-dihydropyran-6-one

2-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxypentyl]-4-methoxy-2,3-dihydropyran-6-one (PubChem CID 162964056) has the molecular formula C18H30O9 and a molecular weight of 390.43 g/mol. Its IUPAC name is 2-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxypentyl]-4-methoxy-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name2-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxypentyl]-4-methoxy-2,3-dihydropyran-6-one
PubChem CID162964056
Molecular FormulaC18H30O9
Molecular Weight390.43 g/mol
Exact Mass390.19
IUPAC Name2-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxypentyl]-4-methoxy-2,3-dihydropyran-6-one
SMILESCCCCC(OC1OC(CO)C(OC)C(O)C1O)C1CC(OC)=CC(=O)O1
InChIInChI=1S/C18H30O9/c1-4-5-6-11(12-7-10(23-2)8-14(20)25-12)26-18-16(22)15(21)17(24-3)13(9-19)27-18/h8,11-13,15-19,21-22H,4-7,9H2,1-3H3
InChIKeyGFAFERGPIWWHDJ-UHFFFAOYSA-N
XLogP-0.14
TPSA123.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxypentyl]-4-methoxy-2,3-dihydropyran-6-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

Ranunculin
CID 441581
Osmundalin
CID 5249536
[(2E,6E)-1-Oxo-8-hydroxy-2,6-dimethylocta-2,6-dien-1-yl]beta-D-glucopyranoside
CID 14635445
(3Z,5E,8S,9E,11Z,14S,16R,17E,19E,24R)-14,16-dihydroxy-24-methyl-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one
CID 76309372
(2S)-2-[(1S,2R)-1,2-dihydroxypentyl]-4-methoxy-2,3-dihydropyran-6-one
CID 10933277
[(2S,3S)-2-[(1S,2S,3S)-3-acetyloxy-1,2-dihydroxyheptyl]-6-oxo-2,3-dihydropyran-3-yl] acetate
CID 44584472
Gageomacrolactin 2
CID 76320318
Gageomacrolactin 3
CID 76334759
2[5H]-Furanone,(S)-
CID 5459107
Aruncide A
CID 54587609
(2E,9R)-9-((3,6-Dideoxy-alpha-L-arabino-hexopyranosyl)oxy)-2-decenoic acid
CID 86289666
(2E,11R)-11-[(3,6-Dideoxy-alpha-L-arabino-hexopyranosyl)oxy]-2-dodecenoic acid
CID 86289690

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxypentyl]-4-methoxy-2,3-dihydropyran-6-one?
The IUPAC name of 2-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxypentyl]-4-methoxy-2,3-dihydropyran-6-one (CID 162964056) is 2-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxypentyl]-4-methoxy-2,3-dihydropyran-6-one.
What is the SMILES notation for 2-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxypentyl]-4-methoxy-2,3-dihydropyran-6-one?
The canonical SMILES for 2-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxypentyl]-4-methoxy-2,3-dihydropyran-6-one is CCCCC(OC1OC(CO)C(OC)C(O)C1O)C1CC(OC)=CC(=O)O1.
What is the InChIKey of 2-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxypentyl]-4-methoxy-2,3-dihydropyran-6-one?
The InChIKey is GFAFERGPIWWHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O9/c1-4-5-6-11(12-7-10(23-2)8-14(20)25-12)26-18-16(22)15(21)17(24-3)13(9-19)27-18/h8,11-13,15-19,21-22H,4-7,9H2,1-3H3.
What are the key properties of 2-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxypentyl]-4-methoxy-2,3-dihydropyran-6-one?
2-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxypentyl]-4-methoxy-2,3-dihydropyran-6-one has a molecular weight of 390.43 g/mol, XLogP of -0.14, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxypentyl]-4-methoxy-2,3-dihydropyran-6-one is sourced from PubChem (CID 162964056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).