(2R)-2-[(1E,3S,6R,7Z,9Z,11E)-3,6,13-trihydroxy-3-methyltrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one

C19H26O5 — CID 87107862

IUPAC(2R)-2-[(1E,3S,6R,7Z,9Z,11E)-3,6,13-trihydroxy-3-methyltrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one
SMILESC[C@@](O)(/C=C/[C@H]1CC=CC(=O)O1)CC[C@@H](O)/C=C\C=C/C=C/CO
InChIInChI=1S/C19H26O5/c1-19(23,14-12-17-9-7-10-18(22)24-17)13-11-16(21)8-5-3-2-4-6-15-20/h2-8,10,12,14,16-17,20-21,23H,9,11,13,15H2,1H3/b3-2-,6-4+,8-5-,14-12+/t16-,17+,19-/m0/s1
InChIKeyCZZSRDTWHDVUHV-LIYVUJCRSA-N
MW334.41 g/mol
LogP1.97
Rot. Bonds9

About (2R)-2-[(1E,3S,6R,7Z,9Z,11E)-3,6,13-trihydroxy-3-methyltrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one

(2R)-2-[(1E,3S,6R,7Z,9Z,11E)-3,6,13-trihydroxy-3-methyltrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one (PubChem CID 87107862) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is (2R)-2-[(1E,3S,6R,7Z,9Z,11E)-3,6,13-trihydroxy-3-methyltrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R)-2-[(1E,3S,6R,7Z,9Z,11E)-3,6,13-trihydroxy-3-methyltrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one
PubChem CID87107862
Molecular FormulaC19H26O5
Molecular Weight334.41 g/mol
Exact Mass334.18
IUPAC Name(2R)-2-[(1E,3S,6R,7Z,9Z,11E)-3,6,13-trihydroxy-3-methyltrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one
SMILESC[C@@](O)(/C=C/[C@H]1CC=CC(=O)O1)CC[C@@H](O)/C=C\C=C/C=C/CO
InChIInChI=1S/C19H26O5/c1-19(23,14-12-17-9-7-10-18(22)24-17)13-11-16(21)8-5-3-2-4-6-15-20/h2-8,10,12,14,16-17,20-21,23H,9,11,13,15H2,1H3/b3-2-,6-4+,8-5-,14-12+/t16-,17+,19-/m0/s1
InChIKeyCZZSRDTWHDVUHV-LIYVUJCRSA-N
XLogP1.97
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-2-[(1E,3S,6R,7Z,9Z,11E)-3,6,13-trihydroxy-3-methyltrideca-1,7,9,11-tetraenyl]-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

[(1E,3S,4R,6R,7E,9E,11E)-3,6,13-trihydroxy-3-methyl-1-[(2S)-6-oxo-2,3-dihydropyran-2-yl]trideca-1,7,9,11-tetraen-4-yl] dihydrogen phosphate
CID 51528193
(2R)-2-[(3R,6R)-4-dihydroxyphosphinothioyloxy-3,6,13-trihydroxy-3-methyltrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one
CID 123589468
sodium [(1E,3R,4R,6R,11E)-3,6,13-trihydroxy-3-methyl-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]trideca-1,7,9,11-tetraen-4-yl] hydrogen phosphate
CID 171369619
(2R)-2-[(3S)-3-hydroxyhept-1-enyl]-2,3-dihydropyran-6-one
CID 177482126
(2R)-2-[(1E,3R,4R,6R,7Z)-3,4,6-trihydroxy-8-iodo-3-methylocta-1,7-dienyl]-2,3-dihydropyran-6-one
CID 11361397
(2R)-2-[(1E,3R,4R,6S,7Z)-4,6-dihydroxy-8-iodo-3-methyl-3-triethylsilyloxyocta-1,7-dienyl]-2,3-dihydropyran-6-one
CID 101217869
(2R)-2-[(3S,4R,6R,7Z,9E,11E)-6-[tert-butyl(dimethyl)silyl]oxy-13-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-3-methyl-3-triethylsilyloxytrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one
CID 177385935
(E,2S)-2-(methoxymethoxy)-2-methyl-4-[(2R)-6-oxo-2,3-dihydropyran-2-yl]but-3-enal
CID 101383051
(2S)-2-(methoxymethoxy)-2-methyl-4-[(2R)-6-oxo-2,3-dihydropyran-2-yl]but-3-enal
CID 177426668
(2R)-2-(methoxymethoxy)-2-methyl-4-[(2R)-6-oxo-2,3-dihydropyran-2-yl]but-3-enal
CID 177396368
(2R)-2-[(E,3R,4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-3-methyl-8-trimethylsilyloct-1-en-7-ynyl]-2,3-dihydropyran-6-one
CID 44556779
(2S)-2-[10-[(1S,2S)-2-methylcyclopropyl]deca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one
CID 162888365

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1E,3S,6R,7Z,9Z,11E)-3,6,13-trihydroxy-3-methyltrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one?
The IUPAC name of (2R)-2-[(1E,3S,6R,7Z,9Z,11E)-3,6,13-trihydroxy-3-methyltrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one (CID 87107862) is (2R)-2-[(1E,3S,6R,7Z,9Z,11E)-3,6,13-trihydroxy-3-methyltrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R)-2-[(1E,3S,6R,7Z,9Z,11E)-3,6,13-trihydroxy-3-methyltrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2R)-2-[(1E,3S,6R,7Z,9Z,11E)-3,6,13-trihydroxy-3-methyltrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one is C[C@@](O)(/C=C/[C@H]1CC=CC(=O)O1)CC[C@@H](O)/C=C\C=C/C=C/CO.
What is the InChIKey of (2R)-2-[(1E,3S,6R,7Z,9Z,11E)-3,6,13-trihydroxy-3-methyltrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one?
The InChIKey is CZZSRDTWHDVUHV-LIYVUJCRSA-N. The full InChI is InChI=1S/C19H26O5/c1-19(23,14-12-17-9-7-10-18(22)24-17)13-11-16(21)8-5-3-2-4-6-15-20/h2-8,10,12,14,16-17,20-21,23H,9,11,13,15H2,1H3/b3-2-,6-4+,8-5-,14-12+/t16-,17+,19-/m0/s1.
What are the key properties of (2R)-2-[(1E,3S,6R,7Z,9Z,11E)-3,6,13-trihydroxy-3-methyltrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one?
(2R)-2-[(1E,3S,6R,7Z,9Z,11E)-3,6,13-trihydroxy-3-methyltrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one has a molecular weight of 334.41 g/mol, XLogP of 1.97, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1E,3S,6R,7Z,9Z,11E)-3,6,13-trihydroxy-3-methyltrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 87107862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).