(E)-3-[(4R,5R)-5-[(2R)-2-[(E,5R)-5-hydroxyhex-2-enoyl]oxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid

C17H26O7 — CID 12070766

IUPAC(E)-3-[(4R,5R)-5-[(2R)-2-[(E,5R)-5-hydroxyhex-2-enoyl]oxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid
SMILESC[C@H](C[C@H]1OC(C)(C)O[C@@H]1/C=C/C(=O)O)OC(=O)/C=C/C[C@@H](C)O
InChIInChI=1S/C17H26O7/c1-11(18)6-5-7-16(21)22-12(2)10-14-13(8-9-15(19)20)23-17(3,4)24-14/h5,7-9,11-14,18H,6,10H2,1-4H3,(H,19,20)/b7-5+,9-8+/t11-,12-,13-,14-/m1/s1
InChIKeyGJKOQUQRWMIWEE-DOLVTANCSA-N
MW342.39 g/mol
LogP1.80
Rot. Bonds8

About (E)-3-[(4R,5R)-5-[(2R)-2-[(E,5R)-5-hydroxyhex-2-enoyl]oxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid

(E)-3-[(4R,5R)-5-[(2R)-2-[(E,5R)-5-hydroxyhex-2-enoyl]oxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid (PubChem CID 12070766) has the molecular formula C17H26O7 and a molecular weight of 342.39 g/mol. Its IUPAC name is (E)-3-[(4R,5R)-5-[(2R)-2-[(E,5R)-5-hydroxyhex-2-enoyl]oxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(4R,5R)-5-[(2R)-2-[(E,5R)-5-hydroxyhex-2-enoyl]oxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid
PubChem CID12070766
Molecular FormulaC17H26O7
Molecular Weight342.39 g/mol
Exact Mass342.17
IUPAC Name(E)-3-[(4R,5R)-5-[(2R)-2-[(E,5R)-5-hydroxyhex-2-enoyl]oxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid
SMILESC[C@H](C[C@H]1OC(C)(C)O[C@@H]1/C=C/C(=O)O)OC(=O)/C=C/C[C@@H](C)O
InChIInChI=1S/C17H26O7/c1-11(18)6-5-7-16(21)22-12(2)10-14-13(8-9-15(19)20)23-17(3,4)24-14/h5,7-9,11-14,18H,6,10H2,1-4H3,(H,19,20)/b7-5+,9-8+/t11-,12-,13-,14-/m1/s1
InChIKeyGJKOQUQRWMIWEE-DOLVTANCSA-N
XLogP1.80
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-[(4R,5R)-5-[(2R)-2-[(E,5R)-5-hydroxyhex-2-enoyl]oxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(4R,5R)-5-[(2R)-2-[(E,5R)-5-hydroxyhex-2-enoyl]oxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[(4R,5R)-5-[(2R)-2-[(E,5R)-5-hydroxyhex-2-enoyl]oxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid (CID 12070766) is (E)-3-[(4R,5R)-5-[(2R)-2-[(E,5R)-5-hydroxyhex-2-enoyl]oxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[(4R,5R)-5-[(2R)-2-[(E,5R)-5-hydroxyhex-2-enoyl]oxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[(4R,5R)-5-[(2R)-2-[(E,5R)-5-hydroxyhex-2-enoyl]oxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid is C[C@H](C[C@H]1OC(C)(C)O[C@@H]1/C=C/C(=O)O)OC(=O)/C=C/C[C@@H](C)O.
What is the InChIKey of (E)-3-[(4R,5R)-5-[(2R)-2-[(E,5R)-5-hydroxyhex-2-enoyl]oxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid?
The InChIKey is GJKOQUQRWMIWEE-DOLVTANCSA-N. The full InChI is InChI=1S/C17H26O7/c1-11(18)6-5-7-16(21)22-12(2)10-14-13(8-9-15(19)20)23-17(3,4)24-14/h5,7-9,11-14,18H,6,10H2,1-4H3,(H,19,20)/b7-5+,9-8+/t11-,12-,13-,14-/m1/s1.
What are the key properties of (E)-3-[(4R,5R)-5-[(2R)-2-[(E,5R)-5-hydroxyhex-2-enoyl]oxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid?
(E)-3-[(4R,5R)-5-[(2R)-2-[(E,5R)-5-hydroxyhex-2-enoyl]oxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid has a molecular weight of 342.39 g/mol, XLogP of 1.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(4R,5R)-5-[(2R)-2-[(E,5R)-5-hydroxyhex-2-enoyl]oxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid is sourced from PubChem (CID 12070766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).