N-(4-chloro-5-hydroxyspiro[7-oxabicyclo[4.1.0]hept-3-ene-2,5'-oxolane]-3'-yl)-4,6-dimethyldodeca-2,4-dienamide

C23H34ClNO4 — CID 90729532

IUPACN-(4-chloro-5-hydroxyspiro[7-oxabicyclo[4.1.0]hept-3-ene-2,5'-oxolane]-3'-yl)-4,6-dimethyldodeca-2,4-dienamide
SMILESCCCCCCC(C)C=C(C)C=CC(=O)NC1COC2(C=C(Cl)C(O)C3OC32)C1
InChIInChI=1S/C23H34ClNO4/c1-4-5-6-7-8-15(2)11-16(3)9-10-19(26)25-17-12-23(28-14-17)13-18(24)20(27)21-22(23)29-21/h9-11,13,15,17,20-22,27H,4-8,12,14H2,1-3H3,(H,25,26)
InChIKeyJKDMRKFHLYHEPP-UHFFFAOYSA-N
MW423.98 g/mol
LogP4.00
Rot. Bonds9

About N-(4-chloro-5-hydroxyspiro[7-oxabicyclo[4.1.0]hept-3-ene-2,5'-oxolane]-3'-yl)-4,6-dimethyldodeca-2,4-dienamide

N-(4-chloro-5-hydroxyspiro[7-oxabicyclo[4.1.0]hept-3-ene-2,5'-oxolane]-3'-yl)-4,6-dimethyldodeca-2,4-dienamide (PubChem CID 90729532) has the molecular formula C23H34ClNO4 and a molecular weight of 423.98 g/mol. Its IUPAC name is N-(4-chloro-5-hydroxyspiro[7-oxabicyclo[4.1.0]hept-3-ene-2,5'-oxolane]-3'-yl)-4,6-dimethyldodeca-2,4-dienamide.

Molecular Properties

Compound NameN-(4-chloro-5-hydroxyspiro[7-oxabicyclo[4.1.0]hept-3-ene-2,5'-oxolane]-3'-yl)-4,6-dimethyldodeca-2,4-dienamide
PubChem CID90729532
Molecular FormulaC23H34ClNO4
Molecular Weight423.98 g/mol
Exact Mass423.22
IUPAC NameN-(4-chloro-5-hydroxyspiro[7-oxabicyclo[4.1.0]hept-3-ene-2,5'-oxolane]-3'-yl)-4,6-dimethyldodeca-2,4-dienamide
SMILESCCCCCCC(C)C=C(C)C=CC(=O)NC1COC2(C=C(Cl)C(O)C3OC32)C1
InChIInChI=1S/C23H34ClNO4/c1-4-5-6-7-8-15(2)11-16(3)9-10-19(26)25-17-12-23(28-14-17)13-18(24)20(27)21-22(23)29-21/h9-11,13,15,17,20-22,27H,4-8,12,14H2,1-3H3,(H,25,26)
InChIKeyJKDMRKFHLYHEPP-UHFFFAOYSA-N
XLogP4.00
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.98
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
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
N-(6,8-dichloro-4a-hydroxy-2-methoxy-7-oxo-3,4,8,8a-tetrahydro-2H-chromen-3-yl)-4,6-dimethyldodeca-2,4-dienamide
CID 74334127
(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
(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)-N-[(1R,2S,3S,5R,9S)-1,7-dichloro-2,5,9-trihydroxy-8-oxo-3-bicyclo[3.3.1]non-6-enyl]-4,6-dimethyldodeca-2,4-dienamide
CID 101103130
N-(2-hydroxy-3,4-dihydro-2H-chromen-3-yl)-4,6-dimethyldodeca-2,4-dienamide
CID 162800707
(2E,4E,6S)-N-[(1S,2'R,3R,3'S,5S,7R)-2',6-dihydroxy-6-(2-oxopropyl)spiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl]-4,6-dimethyldodeca-2,4-dienamide
CID 162851892
(2E,4E)-N-[(2R,3S,6S,7R,9R,10S)-7,9-dichloro-6,10-dihydroxy-2-methoxy-8-oxo-1-oxaspiro[4.5]decan-3-yl]-4,6-dimethyldodeca-2,4-dienamide
CID 10255629
(2E,4Z)-4,6-dimethyl-N-(2'-octoxy-6-oxospiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl)dodeca-2,4-dienamide
CID 10816088
(2E,4Z)-N-(2'-decoxy-6-oxospiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl)-4,6-dimethyldodeca-2,4-dienamide
CID 10507081
methyl 2-(4,6-dimethyldodeca-2,4-dienoylamino)-3-(4-hydroxyphenyl)propanoate
CID 72772561

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-5-hydroxyspiro[7-oxabicyclo[4.1.0]hept-3-ene-2,5'-oxolane]-3'-yl)-4,6-dimethyldodeca-2,4-dienamide?
The IUPAC name of N-(4-chloro-5-hydroxyspiro[7-oxabicyclo[4.1.0]hept-3-ene-2,5'-oxolane]-3'-yl)-4,6-dimethyldodeca-2,4-dienamide (CID 90729532) is N-(4-chloro-5-hydroxyspiro[7-oxabicyclo[4.1.0]hept-3-ene-2,5'-oxolane]-3'-yl)-4,6-dimethyldodeca-2,4-dienamide.
What is the SMILES notation for N-(4-chloro-5-hydroxyspiro[7-oxabicyclo[4.1.0]hept-3-ene-2,5'-oxolane]-3'-yl)-4,6-dimethyldodeca-2,4-dienamide?
The canonical SMILES for N-(4-chloro-5-hydroxyspiro[7-oxabicyclo[4.1.0]hept-3-ene-2,5'-oxolane]-3'-yl)-4,6-dimethyldodeca-2,4-dienamide is CCCCCCC(C)C=C(C)C=CC(=O)NC1COC2(C=C(Cl)C(O)C3OC32)C1.
What is the InChIKey of N-(4-chloro-5-hydroxyspiro[7-oxabicyclo[4.1.0]hept-3-ene-2,5'-oxolane]-3'-yl)-4,6-dimethyldodeca-2,4-dienamide?
The InChIKey is JKDMRKFHLYHEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34ClNO4/c1-4-5-6-7-8-15(2)11-16(3)9-10-19(26)25-17-12-23(28-14-17)13-18(24)20(27)21-22(23)29-21/h9-11,13,15,17,20-22,27H,4-8,12,14H2,1-3H3,(H,25,26).
What are the key properties of N-(4-chloro-5-hydroxyspiro[7-oxabicyclo[4.1.0]hept-3-ene-2,5'-oxolane]-3'-yl)-4,6-dimethyldodeca-2,4-dienamide?
N-(4-chloro-5-hydroxyspiro[7-oxabicyclo[4.1.0]hept-3-ene-2,5'-oxolane]-3'-yl)-4,6-dimethyldodeca-2,4-dienamide has a molecular weight of 423.98 g/mol, XLogP of 4.00, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-5-hydroxyspiro[7-oxabicyclo[4.1.0]hept-3-ene-2,5'-oxolane]-3'-yl)-4,6-dimethyldodeca-2,4-dienamide is sourced from PubChem (CID 90729532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).