(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

C19H29NO6 — CID 163190027

IUPAC(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
SMILESCCCCCCC/C=C/C(=O)N[C@H]1C[C@@]2(O)C(=O)[C@H]([C@@H](O)[C@@H]3O[C@@H]32)[C@@H]1O
InChIInChI=1S/C19H29NO6/c1-2-3-4-5-6-7-8-9-12(21)20-11-10-19(25)17(24)13(14(11)22)15(23)16-18(19)26-16/h8-9,11,13-16,18,22-23,25H,2-7,10H2,1H3,(H,20,21)/b9-8+/t11-,13-,14+,15+,16-,18-,19+/m0/s1
InChIKeyRPNMQCNKXLDNIP-UARGEGERSA-N
MW367.44 g/mol
LogP0.21
Rot. Bonds8

About (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

(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 (PubChem CID 163190027) has the molecular formula C19H29NO6 and a molecular weight of 367.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163190027
Molecular FormulaC19H29NO6
Molecular Weight367.44 g/mol
Exact Mass367.20
IUPAC Name(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
SMILESCCCCCCC/C=C/C(=O)N[C@H]1C[C@@]2(O)C(=O)[C@H]([C@@H](O)[C@@H]3O[C@@H]32)[C@@H]1O
InChIInChI=1S/C19H29NO6/c1-2-3-4-5-6-7-8-9-12(21)20-11-10-19(25)17(24)13(14(11)22)15(23)16-18(19)26-16/h8-9,11,13-16,18,22-23,25H,2-7,10H2,1H3,(H,20,21)/b9-8+/t11-,13-,14+,15+,16-,18-,19+/m0/s1
InChIKeyRPNMQCNKXLDNIP-UARGEGERSA-N
XLogP0.21
TPSA119.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 50.21
H-Bond Donors ≤ 54
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(1S,2S,4S,5S,6S,7R,8S)-8-[[(E)-dodec-2-enoyl]amino]-1-hydroxy-5-methoxy-10-oxo-3-oxatricyclo[4.3.1.02,4]decan-7-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 42640474
(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
(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
(E)-N-cyclopropylnon-2-enamide
CID 144516886
(2Z,8Z)-N-[(3R)-2-oxooxolan-3-yl]tetradeca-2,8-dienamide
CID 162965156
(E)-N-[(1S,3R)-3-[[(E)-dec-2-enoyl]amino]cyclopentyl]dec-2-enamide
CID 144516859
17-hydroxy-N-[(1S,2R)-2-(17-hydroxyheptadec-2-enoylamino)cyclopropyl]heptadec-2-enamide
CID 123255928
11-hydroxy-N-[(1R,2R)-2-(11-hydroxyundec-2-enoylamino)cyclopropyl]undec-2-enamide
CID 123565644
(E)-N-butyldec-2-enamide
CID 160628271
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
N-[2-(icos-2-enoylamino)ethyl]icos-2-enamide
CID 87333364

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCCC/C=C/C(=O)N[C@H]1C[C@@]2(O)C(=O)[C@H]([C@@H](O)[C@@H]3O[C@@H]32)[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is RPNMQCNKXLDNIP-UARGEGERSA-N. The full InChI is InChI=1S/C19H29NO6/c1-2-3-4-5-6-7-8-9-12(21)20-11-10-19(25)17(24)13(14(11)22)15(23)16-18(19)26-16/h8-9,11,13-16,18,22-23,25H,2-7,10H2,1H3,(H,20,21)/b9-8+/t11-,13-,14+,15+,16-,18-,19+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 367.44 g/mol, XLogP of 0.21, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163190027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).