(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

C22H32ClNO5 — CID 163185720

IUPAC(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
SMILESC/C=C/CCCCCC/C=C/C(=O)N[C@H]1C[C@@]2(O)C(=O)C=C[C@@H](Cl)[C@]2(C)O[C@H]1O
InChIInChI=1S/C22H32ClNO5/c1-3-4-5-6-7-8-9-10-11-12-19(26)24-16-15-22(28)18(25)14-13-17(23)21(22,2)29-20(16)27/h3-4,11-14,16-17,20,27-28H,5-10,15H2,1-2H3,(H,24,26)/b4-3+,12-11+/t16-,17+,20+,21-,22+/m0/s1
InChIKeySMQUWAPDCGSDCO-IRWUAVPDSA-N
MW425.95 g/mol
LogP2.92
Rot. Bonds9

About (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

(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 (PubChem CID 163185720) has the molecular formula C22H32ClNO5 and a molecular weight of 425.95 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163185720
Molecular FormulaC22H32ClNO5
Molecular Weight425.95 g/mol
Exact Mass425.20
IUPAC Name(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
SMILESC/C=C/CCCCCC/C=C/C(=O)N[C@H]1C[C@@]2(O)C(=O)C=C[C@@H](Cl)[C@]2(C)O[C@H]1O
InChIInChI=1S/C22H32ClNO5/c1-3-4-5-6-7-8-9-10-11-12-19(26)24-16-15-22(28)18(25)14-13-17(23)21(22,2)29-20(16)27/h3-4,11-14,16-17,20,27-28H,5-10,15H2,1-2H3,(H,24,26)/b4-3+,12-11+/t16-,17+,20+,21-,22+/m0/s1
InChIKeySMQUWAPDCGSDCO-IRWUAVPDSA-N
XLogP2.92
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.95
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
(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-[(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-[(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
11-hydroxy-N-[(1R,2R)-2-(11-hydroxyundec-2-enoylamino)cyclopropyl]undec-2-enamide
CID 123565644
(E)-15-hydroxy-N-[(1R,2R)-2-[[(E)-14-hydroxytetradec-2-enoyl]amino]cyclobutyl]pentadec-2-enamide
CID 90381702
17-hydroxy-N-[(1S,2R)-2-(17-hydroxyheptadec-2-enoylamino)cyclopropyl]heptadec-2-enamide
CID 123255928
(2Z,8Z)-N-[(3R)-2-oxooxolan-3-yl]tetradeca-2,8-dienamide
CID 162965156
(4R,6S)-4,6-dihydroxy-6-[(Z)-nonadec-14-enyl]cyclohex-2-en-1-one
CID 162992275
N-(7,9-dichloro-2-hydroxy-8-oxo-1-oxaspiro[4.5]deca-6,9-dien-3-yl)-4,6-dimethyldodeca-2,4-dienamide
CID 73105976
(E)-N-[(3S)-2-oxooxolan-3-yl]hexadec-8-enamide
CID 11638617

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C=C/CCCCCC/C=C/C(=O)N[C@H]1C[C@@]2(O)C(=O)C=C[C@@H](Cl)[C@]2(C)O[C@H]1O.
What is the InChIKey of (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?
The InChIKey is SMQUWAPDCGSDCO-IRWUAVPDSA-N. The full InChI is InChI=1S/C22H32ClNO5/c1-3-4-5-6-7-8-9-10-11-12-19(26)24-16-15-22(28)18(25)14-13-17(23)21(22,2)29-20(16)27/h3-4,11-14,16-17,20,27-28H,5-10,15H2,1-2H3,(H,24,26)/b4-3+,12-11+/t16-,17+,20+,21-,22+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 425.95 g/mol, XLogP of 2.92, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163185720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).