(Z)-N-[(1S,2'R,3'S,5S,6S)-2'-hydroxy-4-oxospiro[7-oxabicyclo[4.1.0]hept-2-ene-5,5'-oxolane]-3'-yl]dodec-2-enamide

C21H31NO5 — CID 162950648

IUPAC(Z)-N-[(1S,2'R,3'S,5S,6S)-2'-hydroxy-4-oxospiro[7-oxabicyclo[4.1.0]hept-2-ene-5,5'-oxolane]-3'-yl]dodec-2-enamide
SMILESCCCCCCCCC/C=C\C(=O)N[C@H]1C[C@@]2(O[C@H]1O)C(=O)C=C[C@@H]1O[C@@H]12
InChIInChI=1S/C21H31NO5/c1-2-3-4-5-6-7-8-9-10-11-18(24)22-15-14-21(27-20(15)25)17(23)13-12-16-19(21)26-16/h10-13,15-16,19-20,25H,2-9,14H2,1H3,(H,22,24)/b11-10-/t15-,16-,19-,20+,21+/m0/s1
InChIKeyUDCRDQXRAIZJAO-VDEQTWKOSA-N
MW377.48 g/mol
LogP2.55
Rot. Bonds10

About (Z)-N-[(1S,2'R,3'S,5S,6S)-2'-hydroxy-4-oxospiro[7-oxabicyclo[4.1.0]hept-2-ene-5,5'-oxolane]-3'-yl]dodec-2-enamide

(Z)-N-[(1S,2'R,3'S,5S,6S)-2'-hydroxy-4-oxospiro[7-oxabicyclo[4.1.0]hept-2-ene-5,5'-oxolane]-3'-yl]dodec-2-enamide (PubChem CID 162950648) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is (Z)-N-[(1S,2'R,3'S,5S,6S)-2'-hydroxy-4-oxospiro[7-oxabicyclo[4.1.0]hept-2-ene-5,5'-oxolane]-3'-yl]dodec-2-enamide.

Molecular Properties

Compound Name(Z)-N-[(1S,2'R,3'S,5S,6S)-2'-hydroxy-4-oxospiro[7-oxabicyclo[4.1.0]hept-2-ene-5,5'-oxolane]-3'-yl]dodec-2-enamide
PubChem CID162950648
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Name(Z)-N-[(1S,2'R,3'S,5S,6S)-2'-hydroxy-4-oxospiro[7-oxabicyclo[4.1.0]hept-2-ene-5,5'-oxolane]-3'-yl]dodec-2-enamide
SMILESCCCCCCCCC/C=C\C(=O)N[C@H]1C[C@@]2(O[C@H]1O)C(=O)C=C[C@@H]1O[C@@H]12
InChIInChI=1S/C21H31NO5/c1-2-3-4-5-6-7-8-9-10-11-18(24)22-15-14-21(27-20(15)25)17(23)13-12-16-19(21)26-16/h10-13,15-16,19-20,25H,2-9,14H2,1H3,(H,22,24)/b11-10-/t15-,16-,19-,20+,21+/m0/s1
InChIKeyUDCRDQXRAIZJAO-VDEQTWKOSA-N
XLogP2.55
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-N-[(1S,2'R,3'S,5S,6S)-2'-hydroxy-4-oxospiro[7-oxabicyclo[4.1.0]hept-2-ene-5,5'-oxolane]-3'-yl]dodec-2-enamide with MolForge

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Related Compounds

12-hydroxy-N-[(2R,3S,5S,9R,10S)-2,9,10-trihydroxy-6-oxo-1-oxaspiro[4.5]dec-7-en-3-yl]dodec-2-enamide
CID 162860342
(2E,10E)-N-[(2R,3S,4aS,8R,8aR)-8-chloro-2,4a-dihydroxy-8a-methyl-5-oxo-2,3,4,8-tetrahydrochromen-3-yl]dodeca-2,10-dienamide
CID 163185720
(E)-N-[(1R,2S)-2-[[(E)-octadec-2-enoyl]amino]cyclopropyl]octadec-2-enamide
CID 144516819
(E)-N-[(1R,2S)-2-[[(E)-heptadec-2-enoyl]amino]cyclopropyl]heptadec-2-enamide
CID 144516762
(E)-N-[(1S,2S,4S,5R,6S,7S,8S)-1,5,7-trihydroxy-10-oxo-3-oxatricyclo[4.3.1.02,4]decan-8-yl]dec-2-enamide
CID 163190027
(E)-N-cyclopropylnon-2-enamide
CID 144516886
(2E,4E,6R)-N-[(1S,2S,2'R,3'R,6R)-4-chloro-2'-hydroxy-5-oxospiro[7-oxabicyclo[4.1.0]hept-3-ene-2,5'-oxolane]-3'-yl]-4,6-dimethyldodeca-2,4-dienamide
CID 163194173
(E)-N-[(1S,3R)-3-[[(E)-dec-2-enoyl]amino]cyclopentyl]dec-2-enamide
CID 144516859
(2E,4E)-N-[(1R,3S,5R,7S)-2'-hydroxy-6-oxospiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl]-4,6-dimethyldodeca-2,4-dienamide
CID 162873805
(2E,4E,6R)-N-[(1S,3R,5S,7R)-2'-hydroxy-6-oxospiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl]-4,6-dimethyldodeca-2,4-dienamide
CID 6444217
(2Z,8Z)-N-[(3R)-2-oxooxolan-3-yl]tetradeca-2,8-dienamide
CID 162965156
N-[(2S)-1-hydroxy-3-[(1S,2S,6S)-2-hydroxy-3-oxo-7-oxabicyclo[4.1.0]hept-4-en-2-yl]propan-2-yl]tetradecanamide
CID 24800293

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(1S,2'R,3'S,5S,6S)-2'-hydroxy-4-oxospiro[7-oxabicyclo[4.1.0]hept-2-ene-5,5'-oxolane]-3'-yl]dodec-2-enamide?
The IUPAC name of (Z)-N-[(1S,2'R,3'S,5S,6S)-2'-hydroxy-4-oxospiro[7-oxabicyclo[4.1.0]hept-2-ene-5,5'-oxolane]-3'-yl]dodec-2-enamide (CID 162950648) is (Z)-N-[(1S,2'R,3'S,5S,6S)-2'-hydroxy-4-oxospiro[7-oxabicyclo[4.1.0]hept-2-ene-5,5'-oxolane]-3'-yl]dodec-2-enamide.
What is the SMILES notation for (Z)-N-[(1S,2'R,3'S,5S,6S)-2'-hydroxy-4-oxospiro[7-oxabicyclo[4.1.0]hept-2-ene-5,5'-oxolane]-3'-yl]dodec-2-enamide?
The canonical SMILES for (Z)-N-[(1S,2'R,3'S,5S,6S)-2'-hydroxy-4-oxospiro[7-oxabicyclo[4.1.0]hept-2-ene-5,5'-oxolane]-3'-yl]dodec-2-enamide is CCCCCCCCC/C=C\C(=O)N[C@H]1C[C@@]2(O[C@H]1O)C(=O)C=C[C@@H]1O[C@@H]12.
What is the InChIKey of (Z)-N-[(1S,2'R,3'S,5S,6S)-2'-hydroxy-4-oxospiro[7-oxabicyclo[4.1.0]hept-2-ene-5,5'-oxolane]-3'-yl]dodec-2-enamide?
The InChIKey is UDCRDQXRAIZJAO-VDEQTWKOSA-N. The full InChI is InChI=1S/C21H31NO5/c1-2-3-4-5-6-7-8-9-10-11-18(24)22-15-14-21(27-20(15)25)17(23)13-12-16-19(21)26-16/h10-13,15-16,19-20,25H,2-9,14H2,1H3,(H,22,24)/b11-10-/t15-,16-,19-,20+,21+/m0/s1.
What are the key properties of (Z)-N-[(1S,2'R,3'S,5S,6S)-2'-hydroxy-4-oxospiro[7-oxabicyclo[4.1.0]hept-2-ene-5,5'-oxolane]-3'-yl]dodec-2-enamide?
(Z)-N-[(1S,2'R,3'S,5S,6S)-2'-hydroxy-4-oxospiro[7-oxabicyclo[4.1.0]hept-2-ene-5,5'-oxolane]-3'-yl]dodec-2-enamide has a molecular weight of 377.48 g/mol, XLogP of 2.55, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(1S,2'R,3'S,5S,6S)-2'-hydroxy-4-oxospiro[7-oxabicyclo[4.1.0]hept-2-ene-5,5'-oxolane]-3'-yl]dodec-2-enamide is sourced from PubChem (CID 162950648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).