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

C41H67ClO14 — CID 159084045

IUPAC(E,8S)-8-[(2R,5R)-3-hydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxynon-2-enoic acid;(E)-2-methylbut-2-enoyl chloride;methyl (E,8S)-8-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxynon-2-enoate
SMILESC/C=C(\C)C(=O)Cl.C/C=C(\C)C(=O)O[C@@H]1CC(O)[C@H](O[C@@H](C)CCCC/C=C/C(=O)O)OC1C.COC(=O)/C=C/CCCC[C@H](C)O[C@@H]1OC(C)[C@H](O)CC1O
InChIInChI=1S/C20H32O7.C16H28O6.C5H7ClO/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;1-11(8-6-4-5-7-9-15(19)20-3)21-16-14(18)10-13(17)12(2)22-16;1-3-4(2)5(6)7/h5,9,11,14-17,20-21H,6-8,10,12H2,1-4H3,(H,22,23);7,9,11-14,16-18H,4-6,8,10H2,1-3H3;3H,1-2H3/b11-9+,13-5+;9-7+;4-3+/t14-,15?,16?,17+,20+;11-,12?,13+,14?,16+;/m00./s1
InChIKeyKBFFSGKFHDOROB-UYNKXTOOSA-N
MW819.43 g/mol
LogP6.22
Rot. Bonds19

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

(E,8S)-8-[(2R,5R)-3-hydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxynon-2-enoic acid;(E)-2-methylbut-2-enoyl chloride;methyl (E,8S)-8-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxynon-2-enoate (PubChem CID 159084045) has the molecular formula C41H67ClO14 and a molecular weight of 819.43 g/mol. Its IUPAC name is (E,8S)-8-[(2R,5R)-3-hydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxynon-2-enoic acid;(E)-2-methylbut-2-enoyl chloride;methyl (E,8S)-8-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxynon-2-enoate.

Molecular Properties

Compound Name(E,8S)-8-[(2R,5R)-3-hydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxynon-2-enoic acid;(E)-2-methylbut-2-enoyl chloride;methyl (E,8S)-8-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxynon-2-enoate
PubChem CID159084045
Molecular FormulaC41H67ClO14
Molecular Weight819.43 g/mol
Exact Mass818.42
IUPAC Name(E,8S)-8-[(2R,5R)-3-hydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxynon-2-enoic acid;(E)-2-methylbut-2-enoyl chloride;methyl (E,8S)-8-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxynon-2-enoate
SMILESC/C=C(\C)C(=O)Cl.C/C=C(\C)C(=O)O[C@@H]1CC(O)[C@H](O[C@@H](C)CCCC/C=C/C(=O)O)OC1C.COC(=O)/C=C/CCCC[C@H](C)O[C@@H]1OC(C)[C@H](O)CC1O
InChIInChI=1S/C20H32O7.C16H28O6.C5H7ClO/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;1-11(8-6-4-5-7-9-15(19)20-3)21-16-14(18)10-13(17)12(2)22-16;1-3-4(2)5(6)7/h5,9,11,14-17,20-21H,6-8,10,12H2,1-4H3,(H,22,23);7,9,11-14,16-18H,4-6,8,10H2,1-3H3;3H,1-2H3/b11-9+,13-5+;9-7+;4-3+/t14-,15?,16?,17+,20+;11-,12?,13+,14?,16+;/m00./s1
InChIKeyKBFFSGKFHDOROB-UYNKXTOOSA-N
XLogP6.22
TPSA204.58 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.43
LogP ≤ 56.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'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,8S)-8-[(2R,5R)-3-hydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxynon-2-enoic acid;(E)-2-methylbut-2-enoyl chloride;methyl (E,8S)-8-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxynon-2-enoate?
The IUPAC name of (E,8S)-8-[(2R,5R)-3-hydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxynon-2-enoic acid;(E)-2-methylbut-2-enoyl chloride;methyl (E,8S)-8-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxynon-2-enoate (CID 159084045) is (E,8S)-8-[(2R,5R)-3-hydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxynon-2-enoic acid;(E)-2-methylbut-2-enoyl chloride;methyl (E,8S)-8-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxynon-2-enoate.
What is the SMILES notation for (E,8S)-8-[(2R,5R)-3-hydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxynon-2-enoic acid;(E)-2-methylbut-2-enoyl chloride;methyl (E,8S)-8-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxynon-2-enoate?
The canonical SMILES for (E,8S)-8-[(2R,5R)-3-hydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxynon-2-enoic acid;(E)-2-methylbut-2-enoyl chloride;methyl (E,8S)-8-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxynon-2-enoate is C/C=C(\C)C(=O)Cl.C/C=C(\C)C(=O)O[C@@H]1CC(O)[C@H](O[C@@H](C)CCCC/C=C/C(=O)O)OC1C.COC(=O)/C=C/CCCC[C@H](C)O[C@@H]1OC(C)[C@H](O)CC1O.
What is the InChIKey of (E,8S)-8-[(2R,5R)-3-hydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxynon-2-enoic acid;(E)-2-methylbut-2-enoyl chloride;methyl (E,8S)-8-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxynon-2-enoate?
The InChIKey is KBFFSGKFHDOROB-UYNKXTOOSA-N. The full InChI is InChI=1S/C20H32O7.C16H28O6.C5H7ClO/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;1-11(8-6-4-5-7-9-15(19)20-3)21-16-14(18)10-13(17)12(2)22-16;1-3-4(2)5(6)7/h5,9,11,14-17,20-21H,6-8,10,12H2,1-4H3,(H,22,23);7,9,11-14,16-18H,4-6,8,10H2,1-3H3;3H,1-2H3/b11-9+,13-5+;9-7+;4-3+/t14-,15?,16?,17+,20+;11-,12?,13+,14?,16+;/m00./s1.
What are the key properties of (E,8S)-8-[(2R,5R)-3-hydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxynon-2-enoic acid;(E)-2-methylbut-2-enoyl chloride;methyl (E,8S)-8-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxynon-2-enoate?
(E,8S)-8-[(2R,5R)-3-hydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxynon-2-enoic acid;(E)-2-methylbut-2-enoyl chloride;methyl (E,8S)-8-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxynon-2-enoate has a molecular weight of 819.43 g/mol, XLogP of 6.22, 19 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (E,8S)-8-[(2R,5R)-3-hydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxynon-2-enoic acid;(E)-2-methylbut-2-enoyl chloride;methyl (E,8S)-8-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxynon-2-enoate is sourced from PubChem (CID 159084045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).