[(2R)-2,3-dihydroxypropyl] 13-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytridecanoate

C26H40O8 — CID 132941542

IUPAC[(2R)-2,3-dihydroxypropyl] 13-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytridecanoate
SMILESCOc1cc(/C=C/C(=O)OCCCCCCCCCCCCC(=O)OC[C@H](O)CO)ccc1O
InChIInChI=1S/C26H40O8/c1-32-24-18-21(13-15-23(24)29)14-16-26(31)33-17-11-9-7-5-3-2-4-6-8-10-12-25(30)34-20-22(28)19-27/h13-16,18,22,27-29H,2-12,17,19-20H2,1H3/b16-14+/t22-/m1/s1
InChIKeyFARWODICJQLZFT-KJLVKZSNSA-N
MW480.60 g/mol
LogP4.14
Rot. Bonds19

About [(2R)-2,3-dihydroxypropyl] 13-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytridecanoate

[(2R)-2,3-dihydroxypropyl] 13-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytridecanoate (PubChem CID 132941542) has the molecular formula C26H40O8 and a molecular weight of 480.60 g/mol. Its IUPAC name is [(2R)-2,3-dihydroxypropyl] 13-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytridecanoate.

Molecular Properties

Compound Name[(2R)-2,3-dihydroxypropyl] 13-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytridecanoate
PubChem CID132941542
Molecular FormulaC26H40O8
Molecular Weight480.60 g/mol
Exact Mass480.27
IUPAC Name[(2R)-2,3-dihydroxypropyl] 13-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytridecanoate
SMILESCOc1cc(/C=C/C(=O)OCCCCCCCCCCCCC(=O)OC[C@H](O)CO)ccc1O
InChIInChI=1S/C26H40O8/c1-32-24-18-21(13-15-23(24)29)14-16-26(31)33-17-11-9-7-5-3-2-4-6-8-10-12-25(30)34-20-22(28)19-27/h13-16,18,22,27-29H,2-12,17,19-20H2,1H3/b16-14+/t22-/m1/s1
InChIKeyFARWODICJQLZFT-KJLVKZSNSA-N
XLogP4.14
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.60
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2,3-dihydroxypropyl] 22-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]docosanoate
CID 163072863
2,3-dihydroxypropyl 22-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]docosanoate
CID 85130638
[2-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propyl] pentacosanoate
CID 163029037
24-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytetracosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 11967021
23-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytricosanoic acid
CID 101364189
pentadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 11407056
pentacosyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 163044714
octadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 5320256
icosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 6440080
nonadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 101186931
2,3-dihydroxypropyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;(Z)-octadec-9-enoic acid
CID 174585441
(3-acetyloxy-2-hydroxypropyl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 164575623

Frequently Asked Questions

What is the IUPAC name of [(2R)-2,3-dihydroxypropyl] 13-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytridecanoate?
The IUPAC name of [(2R)-2,3-dihydroxypropyl] 13-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytridecanoate (CID 132941542) is [(2R)-2,3-dihydroxypropyl] 13-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytridecanoate.
What is the SMILES notation for [(2R)-2,3-dihydroxypropyl] 13-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytridecanoate?
The canonical SMILES for [(2R)-2,3-dihydroxypropyl] 13-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytridecanoate is COc1cc(/C=C/C(=O)OCCCCCCCCCCCCC(=O)OC[C@H](O)CO)ccc1O.
What is the InChIKey of [(2R)-2,3-dihydroxypropyl] 13-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytridecanoate?
The InChIKey is FARWODICJQLZFT-KJLVKZSNSA-N. The full InChI is InChI=1S/C26H40O8/c1-32-24-18-21(13-15-23(24)29)14-16-26(31)33-17-11-9-7-5-3-2-4-6-8-10-12-25(30)34-20-22(28)19-27/h13-16,18,22,27-29H,2-12,17,19-20H2,1H3/b16-14+/t22-/m1/s1.
What are the key properties of [(2R)-2,3-dihydroxypropyl] 13-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytridecanoate?
[(2R)-2,3-dihydroxypropyl] 13-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytridecanoate has a molecular weight of 480.60 g/mol, XLogP of 4.14, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2,3-dihydroxypropyl] 13-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytridecanoate is sourced from PubChem (CID 132941542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).