(E,8R)-8-[(2R,3R,5R,6S)-3-hydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxynon-2-enoic acid

C20H32O7 — CID 86289766

IUPAC(E,8R)-8-[(2R,3R,5R,6S)-3-hydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxynon-2-enoic acid
SMILESC/C=C(\C)C(=O)O[C@@H]1C[C@@H](O)[C@H](O[C@H](C)CCCC/C=C/C(=O)O)O[C@H]1C
InChIInChI=1S/C20H32O7/c1-5-13(2)19(24)27-17-12-16(21)20(26-15(17)4)25-14(3)10-8-6-7-9-11-18(22)23/h5,9,11,14-17,20-21H,6-8,10,12H2,1-4H3,(H,22,23)/b11-9+,13-5+/t14-,15+,16-,17-,20-/m1/s1
InChIKeyNKVDNSIHZYHTDR-KADWPSLISA-N
MW384.47 g/mol
LogP2.97
Rot. Bonds10

About (E,8R)-8-[(2R,3R,5R,6S)-3-hydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxynon-2-enoic acid

(E,8R)-8-[(2R,3R,5R,6S)-3-hydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxynon-2-enoic acid (PubChem CID 86289766) has the molecular formula C20H32O7 and a molecular weight of 384.47 g/mol. Its IUPAC name is (E,8R)-8-[(2R,3R,5R,6S)-3-hydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxynon-2-enoic acid.

Molecular Properties

Compound Name(E,8R)-8-[(2R,3R,5R,6S)-3-hydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxynon-2-enoic acid
PubChem CID86289766
Molecular FormulaC20H32O7
Molecular Weight384.47 g/mol
Exact Mass384.21
IUPAC Name(E,8R)-8-[(2R,3R,5R,6S)-3-hydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxynon-2-enoic acid
SMILESC/C=C(\C)C(=O)O[C@@H]1C[C@@H](O)[C@H](O[C@H](C)CCCC/C=C/C(=O)O)O[C@H]1C
InChIInChI=1S/C20H32O7/c1-5-13(2)19(24)27-17-12-16(21)20(26-15(17)4)25-14(3)10-8-6-7-9-11-18(22)23/h5,9,11,14-17,20-21H,6-8,10,12H2,1-4H3,(H,22,23)/b11-9+,13-5+/t14-,15+,16-,17-,20-/m1/s1
InChIKeyNKVDNSIHZYHTDR-KADWPSLISA-N
XLogP2.97
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (E,8R)-8-[(2R,3R,5R,6S)-3-hydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxynon-2-enoic acid?
The IUPAC name of (E,8R)-8-[(2R,3R,5R,6S)-3-hydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxynon-2-enoic acid (CID 86289766) is (E,8R)-8-[(2R,3R,5R,6S)-3-hydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxynon-2-enoic acid.
What is the SMILES notation for (E,8R)-8-[(2R,3R,5R,6S)-3-hydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxynon-2-enoic acid?
The canonical SMILES for (E,8R)-8-[(2R,3R,5R,6S)-3-hydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxynon-2-enoic acid is C/C=C(\C)C(=O)O[C@@H]1C[C@@H](O)[C@H](O[C@H](C)CCCC/C=C/C(=O)O)O[C@H]1C.
What is the InChIKey of (E,8R)-8-[(2R,3R,5R,6S)-3-hydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxynon-2-enoic acid?
The InChIKey is NKVDNSIHZYHTDR-KADWPSLISA-N. The full InChI is InChI=1S/C20H32O7/c1-5-13(2)19(24)27-17-12-16(21)20(26-15(17)4)25-14(3)10-8-6-7-9-11-18(22)23/h5,9,11,14-17,20-21H,6-8,10,12H2,1-4H3,(H,22,23)/b11-9+,13-5+/t14-,15+,16-,17-,20-/m1/s1.
What are the key properties of (E,8R)-8-[(2R,3R,5R,6S)-3-hydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxynon-2-enoic acid?
(E,8R)-8-[(2R,3R,5R,6S)-3-hydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxynon-2-enoic acid has a molecular weight of 384.47 g/mol, XLogP of 2.97, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,8R)-8-[(2R,3R,5R,6S)-3-hydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxynon-2-enoic acid is sourced from PubChem (CID 86289766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).